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  • Other Sources  (59)
  • International Union of Crystallography  (36)
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  • 1
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    Facilitated crystal handling using a simple device for evaporation reduction in microtiter plates (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
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    Publication Date: 2021-03-30
    Description: In the past two decades, most of the steps in a macromolecular crystallography experiment have undergone tremendous development with respect to speed, feasibility and increase of throughput. The part of the experimental workflow that is still a bottleneck, despite significant efforts, involves the manipulation and harvesting of the crystals for the diffraction experiment. Here, a novel low‐cost device is presented that functions as a cover for 96‐well crystallization plates. This device enables access to the individual experiments one at a time by its movable parts, while minimizing evaporation of all other experiments of the plate. In initial tests, drops of many typically used crystallization cocktails could be successfully protected for up to 6 h. Therefore, the manipulation and harvesting of crystals is straightforward for the experimenter, enabling significantly higher throughput. This is useful for many macromolecular crystallography experiments, especially multi‐crystal screening campaigns.
    Description: A simple and low‐cost device has been developed to minimize evaporation in microtiter plates for easy crystal handling and harvesting. image
    Keywords: 548 ; evaporation reduction ; crystal handling ; crystal harvesting ; crystallographic fragment screening
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  • 2
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    Cation distribution in Cu2ZnSnSe4, Cu2FeSnS4 and Cu2ZnSiSe4 by multiple‐edge anomalous diffraction (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-03-30
    Description: Multiple‐Edge Anomalous Diffraction (MEAD) has been applied to various quaternary sulfosalts belonging to the adamantine compound family in order to validate the distribution of copper, zinc and iron cations in the structure. Semiconductors from this group of materials are promising candidates for photovoltaic applications. Their properties strongly depend on point defects, in particular related to cation order–disorder. However, Cu+, Zn2+ and Fe2+ have very similar scattering factors and are all but indistinguishable in usual X‐ray diffraction experiments. Anomalous diffraction utilizes the dependency of the atomic scattering factors f′ and f′′ of the energy of the radiation, especially close to the element‐specific absorption edges. In the MEAD technique, individual Bragg peaks are tracked over an absorption edge. The intensity changes depending on the structure factor can be highly characteristic for Miller indices selected for a specific structural problem, but require very exact measurements. Beamline KMC‐2 at synchrotron BESSY II, Berlin, has been recently upgraded for this technique. Anomalous X‐ray powder diffraction and XAFS compliment the data. Application of this technique confirmed established cation distribution in Cu2ZnSnSe4 (CZTSe) and Cu2FeSnS4 (CFTS). In contrast to the literature, cation distribution in Cu2ZnSiSe4 (CZSiSe) is shown to adopt a highly ordered wurtz‐kesterite structure type.
    Description: Multiple‐Edge Anomalous Diffraction (MEAD) has been applied to various quaternary sulfosalts belonging to the adamantine compound family in order to validate the distribution of copper, zinc and iron cations in the structure. Application of this technique confirms established cation distribution in Cu2ZnSnSe4 (CZTSe) and Cu2FeSnS4 (CFTS), but in Cu2ZnSiSe4 (CZSiSe) the cation distribution is shown to adopt a highly ordered wurtz‐kesterite structure type in contrast to the literature. image
    Keywords: 548 ; synchrotron ; anomalous diffraction ; semiconductor ; MEAD
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  • 3
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    The copper(II)‐binding tripeptide GHK, a valuable crystallization and phasing tag for macromolecular crystallography (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
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    Publication Date: 2021-03-27
    Description: The growth of diffraction‐quality crystals and experimental phasing remain two of the main bottlenecks in protein crystallography. Here, the high‐affinity copper(II)‐binding tripeptide GHK was fused to the N‐terminus of a GFP variant and an MBP‐FG peptide fusion. The GHK tag promoted crystallization, with various residues (His, Asp, His/Pro) from symmetry molecules completing the copper(II) square‐pyramidal coordination sphere. Rapid structure determination by copper SAD phasing could be achieved, even at a very low Bijvoet ratio or after significant radiation damage. When collecting highly redundant data at a wavelength close to the copper absorption edge, residual S‐atom positions could also be located in log‐likelihood‐gradient maps and used to improve the phases. The GHK copper SAD method provides a convenient way of both crystallizing and phasing macromolecular structures, and will complement the current trend towards native sulfur SAD and MR‐SAD phasing.
    Description: A novel three‐residue tag containing the residues GHK that can be used to promote crystallization and in SAD phasing experiments using its tightly bound copper ion is described. image
    Keywords: 548 ; phasing ; crystallization ; GHK ; SAD
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  • 4
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    Determining paracrystallinity in mixed‐tacticity polyhydroxybutyrates (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
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    Publication Date: 2021-03-30
    Description: Recently, the authors reported on the development of crystallinity in mixed‐tacticity polyhydroxybutyrates. Comparable values reported in the literature vary depending on the manner of determination, the discrepancies being partially attributable to scattering from paracrystalline portions of the material. These portions can be qualified by peak profile fitting or quantified by allocation of scattered X‐ray intensities. However, the latter requires a good quality of the former, which in turn must additionally account for peak broadening inherent in the measurement setup, and due to limited crystallite sizes and the possible presence of microstrain. Since broadening due to microstrain and paracrystalline order both scale with scattering vector, they are easily confounded. In this work, a method to directionally discern these two influences on the peak shape in a Rietveld refinement is presented. Allocating intensities to amorphous, bulk and paracrystalline portions with changing tactic disturbance provided internal validations of the obtained directional numbers. In addition, the correlation between obtained thermal factors and Young's moduli, determined in earlier work, is discussed.
    Description: A method to robustly determine paracrystalline contents from Rietveld‐refined powder X‐ray data is presented and discussed for the example of mixed‐tacticity polyhydroxybutyrates. image
    Keywords: 548 ; polyhydroxybutyrates ; mixed tacticity ; paracrystallinity ; Rietveld refinement ; thermal factors
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  • 5
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    Concepts for nondestructive and depth‐resolved X‐ray residual stress analysis in the near‐surface region of nearly single crystalline materials with mosaic structure (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
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    Publication Date: 2021-03-27
    Description: Two evaluation concepts for nondestructive depth‐resolved X‐ray residual stress analysis in the near‐surface region of materials with cubic symmetry and nearly single crystalline structure are introduced by simulated examples. Both concepts are based on the same data acquisition strategy, which consists in the determination of lattice‐spacing depth profiles along the ⟨hkl⟩ poles by stepwise sample rotation around the scattering vector. Segmentation of these profiles parallel to the sample surface provides the lattice strain state as a function of depth. The first evaluation concept extends the crystallite group method developed for materials with pronounced crystallographic texture by the feature of depth resolution and can be applied to samples with arbitrary orientation. The second evaluation concept, which adapts the linear regression approach of the sin2ψ method for the case of single crystalline materials, is restricted to samples with (001) orientation. The influence of the strain‐free lattice parameter a0 on residual stress analysis using both evaluation concepts is discussed on the basis of explicitly derived relations.
    Description: Two data evaluation concepts are proposed for nondestructive and depth‐resolved X‐ray residual stress analysis by means of energy‐dispersive diffraction on materials featuring cubic symmetry and a nearly single crystalline structure. image
    Keywords: 548 ; residual stress ; X‐ray diffraction ; depth‐resolved analysis ; mosaic crystals
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  • 6
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    X‐ray dichroism in polyimide caused by non‐resonant scattering (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
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    Publication Date: 2021-03-30
    Description: Dichroism is one of the most important optical effects in both the visible and the X‐ray range. Besides absorption, scattering can also contribute to dichroism. This paper demonstrates that, based on the example of polyimide, materials can show tiny dichroism even far from electronic resonances due to scattering. Although the effect is small, it can lead to a measurable polarization change and might have influence on highly sensitive polarimetric experiments.
    Description: Aligned molecules, for example in polyimide foils, lead to small dichroism even far from resonances, which can be revealed by high‐precision X‐ray polarimetry. image
    Keywords: 548 ; polyimide ; polarization ; X‐ray polarimetry ; wide‐angle scattering ; X‐ray dichroism
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  • 7
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    Elastic stiffness coefficients of thiourea from thermal diffuse scattering (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
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    Publication Date: 2021-03-27
    Description: The complete elastic stiffness tensor of thiourea has been determined from thermal diffuse scattering (TDS) using high‐energy photons (100 keV). Comparison with earlier data confirms a very good agreement of the tensor coefficients. In contrast with established methods to obtain elastic stiffness coefficients (e.g. Brillouin spectroscopy, inelastic X‐ray or neutron scattering, ultrasound spectroscopy), their determination from TDS is faster, does not require large samples or intricate sample preparation, and is applicable to opaque crystals. Using high‐energy photons extends the applicability of the TDS‐based approach to organic compounds which would suffer from radiation damage at lower photon energies.
    Description: The elastic stiffness coefficients of thiourea are determined from thermal diffuse scattering. image
    Keywords: 548 ; thermal diffuse scattering ; elastic stiffness ; thiourea
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  • 8
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    Fast fitting of reflectivity data of growing thin films using neural networks (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
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    Publication Date: 2021-07-03
    Description: X‐ray reflectivity (XRR) is a powerful and popular scattering technique that can give valuable insight into the growth behavior of thin films. This study shows how a simple artificial neural network model can be used to determine the thickness, roughness and density of thin films of different organic semiconductors [diindenoperylene, copper(II) phthalocyanine and α‐sexithiophene] on silica from their XRR data with millisecond computation time and with minimal user input or a priori knowledge. For a large experimental data set of 372 XRR curves, it is shown that a simple fully connected model can provide good results with a mean absolute percentage error of 8–18% when compared with the results obtained by a genetic least mean squares fit using the classical Parratt formalism. Furthermore, current drawbacks and prospects for improvement are discussed.
    Description: Artificial neural networks trained with simulated data are shown to correctly and quickly determine film parameters from experimental X‐ray reflectivity curves.
    Keywords: 548 ; X‐ray reflectivity ; machine learning ; organic semi‐conductors ; neural networks
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  • 9
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    Numerically stable form factor of any polygon and polyhedron (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
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    Publication Date: 2021-06-05
    Description: Coordinate‐free expressions for the form factors of arbitrary polygons and polyhedra are derived using the divergence theorem and Stokes's theorem. Apparent singularities, all removable, are discussed in detail. Cancellation near the singularities causes a loss of precision that can be avoided by using series expansions. An important application domain is small‐angle scattering by nanocrystals.
    Description: Coordinate‐free expressions for the form factors of arbitrary polygons and polyhedra are derived using the divergence theorem and Stokes's theorem. Series expansions are used to ensure numeric precision close to apparent singularities. image
    Keywords: 548 ; form factors ; polyhedra ; Fourier shape transform
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  • 10
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    ROBL‐II at ESRF: a synchrotron toolbox for actinide research (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
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    Publication Date: 2021-06-30
    Description: ROBL‐II provides four different experimental stations to investigate actinide and other alpha‐ and beta‐emitting radionuclides at the new EBS storage ring of ESRF within an energy range of 3 to 35 keV. The XAFS station consists of a highly automatized, high sample throughput installation in a glovebox, to measure EXAFS and conventional XANES of samples routinely at temperatures down to 10 K, and with a detection limit in the sub‐p.p.m. range. The XES station with its five bent‐crystal analyzer, Johann‐type setup with Rowland circles of 1.0 and 0.5 m radii provides high‐energy resolution fluorescence detection (HERFD) for XANES, XES, and RIXS measurements, covering both actinide L and M edges together with other elements accessible in the 3 to 20 keV energy range. The six‐circle heavy duty goniometer of XRD‐1 is equipped for both high‐resolution powder diffraction as well as surface‐sensitive CTR and RAXR techniques. Single crystal diffraction, powder diffraction with high temporal resolution, as well as X‐ray tomography experiments can be performed at a Pilatus 2M detector stage (XRD‐2). Elaborate radioprotection features enable a safe and easy exchange of samples between the four different stations to allow the combination of several methods for an unprecedented level of information on radioactive samples for both fundamental and applied actinide and environmental research.
    Description: ROBL‐II at ESRF provides four experimental stations to investigate actinides with X‐ray absorption and emission spectroscopy, and with surface, high‐resolution powder, and single‐crystal X‐ray diffractometry.
    Keywords: 549 ; actinides ; EXAFS ; XANES ; HERFD‐XANES ; XAS ; XES ; RIXS ; XRD ; CTR ; RAXR ; surface diffraction
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  • 11
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    ATSAS 3.0: expanded functionality and new tools for small‐angle scattering data analysis (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
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    Publication Date: 2021-03-30
    Description: The ATSAS software suite encompasses a number of programs for the processing, visualization, analysis and modelling of small‐angle scattering data, with a focus on the data measured from biological macromolecules. Here, new developments in the ATSAS 3.0 package are described. They include IMSIM, for simulating isotropic 2D scattering patterns; IMOP, to perform operations on 2D images and masks; DATRESAMPLE, a method for variance estimation of structural invariants through parametric resampling; DATFT, which computes the pair distance distribution function by a direct Fourier transform of the scattering data; PDDFFIT, to compute the scattering data from a pair distance distribution function, allowing comparison with the experimental data; a new module in DATMW for Bayesian consensus‐based concentration‐independent molecular weight estimation; DATMIF, an ab initio shape analysis method that optimizes the search model directly against the scattering data; DAMEMB, an application to set up the initial search volume for multiphase modelling of membrane proteins; ELLLIP, to perform quasi‐atomistic modelling of liposomes with elliptical shapes; NMATOR, which models conformational changes in nucleic acid structures through normal mode analysis in torsion angle space; DAMMIX, which reconstructs the shape of an unknown intermediate in an evolving system; and LIPMIX and BILMIX, for modelling multilamellar and asymmetric lipid vesicles, respectively. In addition, technical updates were deployed to facilitate maintainability of the package, which include porting the PRIMUS graphical interface to Qt5, updating SASpy – a PyMOL plugin to run a subset of ATSAS tools – to be both Python 2 and 3 compatible, and adding utilities to facilitate mmCIF compatibility in future ATSAS releases. All these features are implemented in ATSAS 3.0, freely available for academic users at https://www.embl‐hamburg.de/biosaxs/software.html.
    Description: ATSAS is a comprehensive software suite for the processing, visualization, analysis and modelling of small‐angle scattering data. This article describes developments in the ATSAS 3.0 release, including new programs for data simulation and for the structural modelling of lipids, nucleic acids and polydisperse systems. image
    Keywords: 548 ; small‐angle scattering ; data analysis ; biological macromolecules ; structural modelling ; ATSAS
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  • 12
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    XGANDALF – extended gradient descent algorithm for lattice finding (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
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    Publication Date: 2021-03-27
    Description: Serial crystallography records still diffraction patterns from single, randomly oriented crystals, then merges data from hundreds or thousands of them to form a complete data set. To process the data, the diffraction patterns must first be indexed, equivalent to determining the orientation of each crystal. A novel automatic indexing algorithm is presented, which in tests usually gives significantly higher indexing rates than alternative programs currently available for this task. The algorithm does not require prior knowledge of the lattice parameters but can make use of that information if provided, and also allows indexing of diffraction patterns generated by several crystals in the beam. Cases with a small number of Bragg spots per pattern appear to particularly benefit from the new approach. The algorithm has been implemented and optimized for fast execution, making it suitable for real‐time feedback during serial crystallography experiments. It is implemented in an open‐source C++ library and distributed under the LGPLv3 licence. An interface to it has been added to the CrystFEL software suite.
    Description: A description and evaluation are given of XGANDALF, extended gradient descent algorithm for lattice finding, an algorithm developed for fast and accurate indexing of snapshot diffraction patterns. image
    Keywords: 548 ; indexing ; XGANDALF ; CrystFEL ; multiple lattices ; serial crystallography
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  • 13
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    pinkIndexer – a universal indexer for pink‐beam X‐ray and electron diffraction snapshots (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
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    Publication Date: 2021-03-27
    Description: A crystallographic indexing algorithm, pinkIndexer, is presented for the analysis of snapshot diffraction patterns. It can be used in a variety of contexts including measurements made with a monochromatic radiation source, a polychromatic source or with radiation of very short wavelength. As such, the algorithm is particularly suited to automated data processing for two emerging measurement techniques for macromolecular structure determination: serial pink‐beam X‐ray crystallography and serial electron crystallography, which until now lacked reliable programs for analyzing many individual diffraction patterns from crystals of uncorrelated orientation. The algorithm requires approximate knowledge of the unit‐cell parameters of the crystal, but not the wavelengths associated with each Bragg spot. The use of pinkIndexer is demonstrated by obtaining 1005 lattices from a published pink‐beam serial crystallography data set that had previously yielded 140 indexed lattices. Additionally, in tests on experimental serial crystallography diffraction data recorded with quasi‐monochromatic X‐rays and with electrons the algorithm indexed more patterns than other programs tested.
    Description: pinkIndexer, an algorithm developed for indexing of snapshot diffraction patterns recorded with pink‐beam X‐rays, monochromatic X‐rays and electrons, is described and its use evaluated. image
    Keywords: 548 ; indexing ; pinkIndexer ; CrystFEL ; pink X‐ray beam ; serial electron diffraction
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  • 14
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    Crystal structure of human CRM1, covalently modified by 2‐mercaptoethanol on Cys528, in complex with RanGTP (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
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    Publication Date: 2021-06-17
    Description: CRM1 is a nuclear export receptor that has been intensively targeted over the last decade for the development of antitumor and antiviral drugs. Structural analysis of several inhibitor compounds bound to CRM1 revealed that their mechanism of action relies on the covalent modification of a critical cysteine residue (Cys528 in the human receptor) located in the nuclear export signal‐binding cleft. This study presents the crystal structure of human CRM1, covalently modified by 2‐mercaptoethanol on Cys528, in complex with RanGTP at 2.58 Å resolution. The results demonstrate that buffer components can interfere with the characterization of cysteine‐dependent inhibitor compounds.
    Description: The covalent modification of human CRM1 by 2‐mercaptoethanol interferes with the characterization of cysteine‐dependent inhibitor compounds. image
    Keywords: 548 ; nuclear export ; cancer ; exportin 1 ; cysteine modification
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  • 15
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    Staircase array of inclined refractive multi‐lenses for large field of view pixel super‐resolution scanning transmission hard X‐ray microscopy (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
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    Publication Date: 2021-06-26
    Description: Owing to the development of X‐ray focusing optics during the past decades, synchrotron‐based X‐ray microscopy techniques allow the study of specimens with unprecedented spatial resolution, down to 10 nm, using soft and medium X‐ray photon energies, though at the expense of the field of view (FOV). One of the approaches to increase the FOV to square millimetres is raster‐scanning of the specimen using a single nanoprobe; however, this results in a long data acquisition time. This work employs an array of inclined biconcave parabolic refractive multi‐lenses (RMLs), fabricated by deep X‐ray lithography and electroplating to generate a large number of long X‐ray foci. Since the FOV is limited by the pattern height if a single RML is used by impinging X‐rays parallel to the substrate, many RMLs at regular intervals in the orthogonal direction were fabricated by tilted exposure. By inclining the substrate correspondingly to the tilted exposure, 378000 X‐ray line foci were generated with a length in the centimetre range and constant intervals in the sub‐micrometre range. The capability of this new X‐ray focusing device was first confirmed using ray‐tracing simulations and then using synchrotron radiation at BL20B2 of SPring‐8, Japan. Taking account of the fact that the refractive lens is effective for focusing high‐energy X‐rays, the experiment was performed with 35 keV X‐rays. Next, by scanning a specimen through the line foci, this device was used to perform large FOV pixel super‐resolution scanning transmission hard X‐ray microscopy (PSR‐STHXM) with a 780 ± 40 nm spatial resolution within an FOV of 1.64 cm × 1.64 cm (limited by the detector area) and a total scanning time of 4 min. Biomedical implant abutments fabricated via selective laser melting using Ti–6Al–4V medical alloy were measured by PSR‐STHXM, suggesting its unique potential for studying extended and thick specimens. Although the super‐resolution function was realized in one dimension in this study, it can be expanded to two dimensions by aligning a pair of presented devices orthogonally.
    Description: A new X‐ray focusing device generates hundreds of thousands of line foci, periodically spaced in the sub‐micrometre range, with centimetre length. It enables to achieve large FOV pixel super‐resolution scanning transmission hard X‐ray microscopy. image
    Keywords: 502.82 ; inclined refractive X‐ray multi‐lens array ; pixel super‐resolution ; scanning transmission hard X‐ray microscopy ; deep X‐ray lithography and electroplating
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  • 16
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    A new concept for temporal gating of synchrotron X‐ray pulses (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
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    Publication Date: 2021-07-02
    Description: A new concept for temporal gating of synchrotron X‐ray pulses based on laser‐induced thermal transient gratings is presented. First experimental tests of the concept yield a diffraction efficiency of 0.18%; however, the calculations indicate a theoretical efficiency and contrast of 〉30% and 10−5, respectively. The full efficiency of the pulse picker has not been reached yet due to a long‐range thermal deformation of the sample after absorption of the excitation laser. This method can be implemented in a broad spectral range (100 eV to 20 keV) and is only minimally invasive to an existing setup.
    Description: A new concept for temporal gating of synchrotron X‐ray pulses based on laser‐induced thermal transient gratings is presented.
    Keywords: 548 ; synchrotron ; time‐resolved ; thermal deformation ; transient grating ; pulse picking
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  • 17
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    The time‐resolved hard X‐ray diffraction endstation KMC‐3 XPP at BESSY II (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
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    Publication Date: 2021-06-06
    Description: The time‐resolved hard X‐ray diffraction endstation KMC‐3 XPP for optical pump/X‐ray probe experiments at the electron storage ring BESSY II is dedicated to investigating the structural response of thin film samples and heterostructures after their excitation with ultrashort laser pulses and/or electric field pulses. It enables experiments with access to symmetric and asymmetric Bragg reflections via a four‐circle diffractometer and it is possible to keep the sample in high vacuum and vary the sample temperature between ∼15 K and 350 K. The femtosecond laser system permanently installed at the beamline allows for optical excitation of the sample at 1028 nm. A non‐linear optical setup enables the sample excitation also at 514 nm and 343 nm. A time‐resolution of 17 ps is achieved with the `low‐α' operation mode of the storage ring and an electronic variation of the delay between optical pump and hard X‐ray probe pulse conveniently accesses picosecond to microsecond timescales. Direct time‐resolved detection of the diffracted hard X‐ray synchrotron pulses use a gated area pixel detector or a fast point detector in single photon counting mode. The range of experiments that are reliably conducted at the endstation and that detect structural dynamics of samples excited by laser pulses or electric fields are presented.
    Description: The KMC‐3 XPP endstation of the synchrotron BESSY II is dedicated to time‐resolved studies of structural dynamics of matter upon optical and/or electrical excitation using hard X‐ray diffraction with an accessible time range from 17 ps to several microseconds. image
    Keywords: 548 ; beamline instrumentation ; time‐resolved X‐ray diffraction ; optical excitation ; thermal transport ; ferroelectric switching
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  • 18
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    Disordered sodium alkoxides from powder data: crystal structures of sodium ethoxide, propoxide, butoxide and pentoxide, and some of their solvates (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
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    Publication Date: 2021-03-27
    Description: The crystal structures of sodium ethoxide (sodium ethanolate, NaOEt), sodium n‐propoxide (sodium n‐propanolate, NaOnPr), sodium n‐butoxide (sodium n‐butanolate, NaOnBu) and sodium n‐pentoxide (sodium n‐amylate, NaOnAm) were determined from powder X‐ray diffraction data. NaOEt crystallizes in space group P421m, with Z = 2, and the other alkoxides crystallize in P4/nmm, with Z = 2. To resolve space‐group ambiguities, a Bärnighausen tree was set up, and Rietveld refinements were performed with different models. In all structures, the Na and O atoms form a quadratic net, with the alkyl groups pointing outwards on both sides (anti‐PbO type). The alkyl groups are disordered. The disorder becomes even more pronounced with increasing chain length. Recrystallization from the corresponding alcohols yielded four sodium alkoxide solvates: sodium ethoxide ethanol disolvate (NaOEt·2EtOH), sodium n‐propoxide n‐propanol disolvate (NaOnPr·2nPrOH), sodium isopropoxide isopropanol pentasolvate (NaOiPr·5iPrOH) and sodium tert‐amylate tert‐amyl alcohol monosolvate (NaOtAm·tAmOH, tAm = 2‐methyl‐2‐butyl). Their crystal structures were determined by single‐crystal X‐ray diffraction. All these solvates form chain structures consisting of Na+, –O− and –OH groups, encased by alkyl groups. The hydrogen‐bond networks diverge widely among the solvate structures. The hydrogen‐bond topology of the iPrOH network in NaOiPr·5iPrOH shows branched hydrogen bonds and differs considerably from the networks in pure crystalline iPrOH.
    Description: The crystal structures of NaOEt, NaOPr, NaOBu and NaOAm (Am = amyl = pentyl) were determined from powder data. These compounds crystallize in an anti‐PbO structure in the space groups P21m and P4/nmm. Additionally, solvates with the composition NaOEt·2EtOH, NaOPr·2PrOH, NaOiPr·5iPrOH and NaOtAm·tAmOH were synthesized, and their structures were determined from single crystals. They form interesting chain structures of different compositions and topologies. image
    Keywords: 548 ; sodium alkoxide ; powder data ; solvate ; isopropanol ; Bärnighausen tree ; PXRD
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  • 19
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    Small‐angle X‐ray scattering from GaN nanowires on Si(111): facet truncation rods, facet roughness and Porod's law (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-03-27
    Description: Small‐angle X‐ray scattering from GaN nanowires grown on Si(111) is measured in the grazing‐incidence geometry and modelled by means of a Monte Carlo simulation that takes into account the orientational distribution of the faceted nanowires and the roughness of their side facets. It is found that the scattering intensity at large wavevectors does not follow Porod's law I(q) ∝ q−4. The intensity depends on the orientation of the side facets with respect to the incident X‐ray beam. It is maximum when the scattering vector is directed along a facet normal, reminiscent of surface truncation rod scattering. At large wavevectors q, the scattering intensity is reduced by surface roughness. A root‐mean‐square roughness of 0.9 nm, which is the height of just 3–4 atomic steps per micrometre‐long facet, already gives rise to a strong intensity reduction.
    Description: The intensity of small‐angle X‐ray scattering from GaN nanowires on Si(111) depends on the orientation of the side facets with respect to the incident beam. This reminiscence of truncation rod scattering gives rise to a deviation from Porod's law. A roughness of just 3–4 atomic steps per micrometre‐long side facet notably changes the intensity curves. image
    Keywords: 548 ; nanowires ; Porod's law ; facet truncation rods ; small‐angle X‐ray scattering ; SAXS ; grazing‐incidence small‐angle X‐ray scattering ; GISAXS
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  • 20
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    The accuracy of protein models automatically built into cryo‐EM maps with ARP/wARP (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-06-28
    Description: Recent developments in cryogenic electron microscopy (cryo‐EM) have enabled structural studies of large macromolecular complexes at resolutions previously only attainable using macromolecular crystallography. Although a number of methods can already assist in de novo building of models into high‐resolution cryo‐EM maps, automated and reliable map interpretation remains a challenge. Presented here is a systematic study of the accuracy of models built into cryo‐EM maps using ARP/wARP. It is demonstrated that the local resolution is a good indicator of map interpretability, and for the majority of the test cases ARP/wARP correctly builds 90% of main‐chain fragments in regions where the local resolution is 4.0 Å or better. It is also demonstrated that the coordinate accuracy for models built into cryo‐EM maps is comparable to that of X‐ray crystallographic models at similar local cryo‐EM and crystallographic resolutions. The model accuracy also correlates with the refined atomic displacement parameters.
    Keywords: 548 ; ARP/wARP ; model building ; cryo‐EM ; model accuracy ; sequence assignment
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  • 21
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    Synthesis, crystal structure and structure–property relations of strontium orthocarbonate, Sr2CO4 (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-06-05
    Description: Carbonates containing CO4 groups as building blocks have recently been discovered. A new orthocarbonate, Sr2CO4 is synthesized at 92 GPa and at a temperature of 2500 K. Its crystal structure was determined by in situ synchrotron single‐crystal X‐ray diffraction, selecting a grain from a polycrystalline sample. Strontium orthocarbonate crystallizes in the orthorhombic crystal system (space group Pnma) with CO4, SrO9 and SrO11 polyhedra as the main building blocks. It is isostructural to Ca2CO4. DFT calculations reproduce the experimental findings very well and have, therefore, been used to predict the equation of state, Raman and IR spectra, and to assist in the discussion of bonding in this compound.
    Description: A new orthocarbonate, Sr2CO4, was synthesized under extreme pressure and temperature conditions of 92 GPa and 2500 K, respectively. The crystal structure of the compound s fully characterized in situ by synchrotron single‐crystal X‐ray diffraction and DFT calculations were employed to provide insight into its equation of state, Raman and IR spectra, and bonding. image
    Keywords: 548 ; orthocarbonates ; crystal structure ; single‐crystal X‐ray diffraction ; high pressure ; Sr2CO4
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  • 22
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    Anomalous SAXS at P12 beamline EMBL Hamburg: instrumentation and applications (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-06-28
    Description: Small‐angle X‐ray scattering (SAXS) is an established method for studying nanostructured systems and in particular biological macromolecules in solution. To obtain element‐specific information about the sample, anomalous SAXS (ASAXS) exploits changes of the scattering properties of selected atoms when the energy of the incident X‐rays is close to the binding energy of their electrons. While ASAXS is widely applied to condensed matter and inorganic systems, its use for biological macromolecules is challenging because of the weak anomalous effect. Biological objects are often only available in small quantities and are prone to radiation damage, which makes biological ASAXS measurements very challenging. The BioSAXS beamline P12 operated by the European Molecular Biology Laboratory (EMBL) at the PETRA III storage ring (DESY, Hamburg) is dedicated to studies of weakly scattering objects. Here, recent developments at P12 allowing for ASAXS measurements are presented. The beamline control, data acquisition and data reduction pipeline of the beamline were adapted to conduct ASAXS experiments. Modelling tools were developed to compute ASAXS patterns from atomic models, which can be used to analyze the data and to help designing appropriate data collection strategies. These developments are illustrated with ASAXS experiments on different model systems performed at the P12 beamline.
    Keywords: 548 ; ASAXS ; biological SAXS ; metalloproteins ; gold nanoparticles ; anomalous scattering ; beamline development
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  • 23
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    Symmetry relations in wurtzite nitrides and oxide nitrides and the curious case of Pmc21 (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-06-27
    Description: Binary III–V nitrides such as AlN, GaN and InN in the wurtzite‐type structure have long been considered as potent semiconducting materials because of their optoelectronic properties, amongst others. With rising concerns over the utilization of scarce elements, a replacement of the trivalent cations by others in ternary and multinary nitrides has led to the development of different variants of nitrides and oxide nitrides crystallizing in lower‐symmetry variants of wurtzite. This work presents the symmetry relationships between these structural types specific to nitrides and oxide nitrides and updates some prior work on this matter. The non‐existence of compounds crystallizing in Pmc21, formally the highest subgroup of the wurtzite type fulfilling Pauling's rules for 1:1:2 stoichiometries, has been puzzling scientists for a while; a rationalization is given, from a crystallographic basis, of why this space group is unlikely to be adopted.
    Keywords: 548 ; group–subgroup relationships ; nitride materials ; wurtzite type
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  • 24
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    Comparison and evaluation of pair distribution functions, using a similarity measure based on cross‐correlation functions (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-06-20
    Description: An approach for the comparison of pair distribution functions (PDFs) has been developed using a similarity measure based on cross‐correlation functions. The PDF is very sensitive to changes in the local structure, i.e. small deviations in the structure can cause large signal shifts and significant discrepancies between the PDFs. Therefore, a comparison based on pointwise differences (e.g. R values and difference curves) may lead to the assumption that the investigated PDFs as well as the corresponding structural models are not in agreement at all, whereas a careful visual inspection of the investigated structural models and corresponding PDFs may reveal a relatively good match. To quantify the agreement of different PDFs for those cases an alternative approach is introduced: the similarity measure based on cross‐correlation functions. In this paper, the power of this application of the similarity measure to the analysis of PDFs is highlighted. The similarity measure is compared with the classical Rwp values as representative of the comparison based on pointwise differences as well as with the Pearson product‐moment correlation coefficient, using polymorph IV of barbituric acid as an example.
    Description: A novel approach to the quantification of the agreement between pair distribution functions by a similarity measure based on cross‐correlation functions is introduced and evaluated. image
    Keywords: 548 ; pair distribution functions ; similarity measures ; total scattering techniques ; cross‐correlation functions ; R values
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  • 25
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    Novel experimental setup for megahertz X‐ray diffraction in a diamond anvil cell at the High Energy Density (HED) instrument of the European X‐ray Free‐Electron Laser (EuXFEL) (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-06-26
    Description: The high‐precision X‐ray diffraction setup for work with diamond anvil cells (DACs) in interaction chamber 2 (IC2) of the High Energy Density instrument of the European X‐ray Free‐Electron Laser is described. This includes beamline optics, sample positioning and detector systems located in the multipurpose vacuum chamber. Concepts for pump–probe X‐ray diffraction experiments in the DAC are described and their implementation demonstrated during the First User Community Assisted Commissioning experiment. X‐ray heating and diffraction of Bi under pressure, obtained using 20 fs X‐ray pulses at 17.8 keV and 2.2 MHz repetition, is illustrated through splitting of diffraction peaks, and interpreted employing finite element modeling of the sample chamber in the DAC.
    Description: The high‐precision X‐ray diffraction (XRD) setup for work with diamond anvil cells (DACs) in Interaction Chamber 2 of the High Energy Density (HED) instrument of the European X‐ray Free‐Electron Laser is described. image
    Keywords: 548 ; diamond anvil cells ; X‐ray free‐electron lasers ; high‐precision X‐ray diffraction ; finite element modeling
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  • 26
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    The anisotropy in the optical constants of quartz crystals for soft X‐rays (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-06-26
    Description: The refractive index of a y‐cut SiO2 crystal surface is reconstructed from orientation‐dependent soft X‐ray reflectometry measurements in the energy range from 45 to 620 eV. Owing to the anisotropy of the crystal structure in the (100) and (001) directions, a significant deviation of the measured reflectance at the Si L2,3 and O K absorption edges is observed. The anisotropy in the optical constants reconstructed from these data is also confirmed by ab initio Bethe–Salpeter equation calculations for the O K edge. This new experimental data set expands the existing literature data for quartz crystal optical constants significantly, particularly in the near‐edge regions.
    Description: The refractive index of a y‐cut SiO2 crystal surface is reconstructed from polarization‐dependent soft X‐ray reflectometry measurements in the energy range from 45 to 620 eV. The reconstructed anisotropy in the optical constants is also confirmed by ab initio Bethe–Salpeter equation calculations of the O K edge. image
    Keywords: 548 ; optical constants ; quartz ; anisotropy ; soft X‐ray reflectometry
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  • 27
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    Unravelling the crystal structure of Nd5.8WO12−δ and Nd5.7W0.75Mo0.25O12−δ mixed ionic electronic conductors (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-07-05
    Description: Mixed ionic electronic conducting ceramics Nd6−yWO12−δ (δ is the oxygen deficiency) provide excellent stability in harsh environments containing strongly reactive gases such as CO2, CO, H2, H2O or H2S. Due to this chemical stability, they are promising and cost‐efficient candidate materials for gas separation, catalytic membrane reactors and protonic ceramic fuel cell technologies. As in La6−yWO12−δ, the ionic/electronic transport mechanism in Nd6−yWO12−δ is expected to be largely controlled by the crystal structure, the conclusive determination of which is still lacking. This work presents a crystallographic study of Nd5.8WO12−δ and molybdenum‐substituted Nd5.7W0.75Mo0.25O12−δ prepared by the citrate complexation route. High‐resolution synchrotron and neutron powder diffraction data were used in combined Rietveld refinements to unravel the crystal structure of Nd5.8WO12−δ and Nd5.7W0.75Mo0.25O12−δ. Both investigated samples crystallize in a defect fluorite crystal structure with space group Fm3m and doubled unit‐cell parameter due to cation ordering. Mo replaces W at both Wyckoff sites 4a and 48h and is evenly distributed, in contrast with La6−yWO12−δ. X‐ray absorption spectroscopy as a function of partial pressure pO2 in the near‐edge regions excludes oxidation state changes of Nd (Nd3+) and W (W6+) in reducing conditions: the enhanced hydrogen permeation, i.e. ambipolar conduction, observed in Mo‐substituted Nd6−yWO12−δ is therefore explained by the higher Mo reducibility and the creation of additional – disordered – oxygen vacancies.
    Description: The crystal structures of non‐substituted and Mo‐substituted neodymium tungstates are described in detail through neutron diffraction and high‐resolution X‐ray diffraction. Combined X‐ray and neutron diffraction refinements and electron probe micro‐analysis were employed to locate Mo atoms in the crystal structure of Nd6−yW1−zMozO12−δ (z = 0, 0.25), while X‐ray absorption spectroscopy in the near‐edge regions confirmed no changes in the oxidation states of Nd and W.
    Keywords: 548 ; powder diffraction ; mixed conductors ; X‐ray absorption spectroscopy (XAS) ; Nd6−yWO12−δ
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  • 28
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    High‐temperature treatments of niobium under high vacuum, dilute air‐ and nitrogen‐atmospheres as investigated by in situ X‐ray absorption spectroscopy (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-06-30
    Description: Niobium metal foils were heat‐treated at 900°C under different conditions and in situ investigated with time‐resolved X‐ray absorption fine‐structure (EXAFS and XANES) measurements. The present study aims to mimic the conditions usually applied for heat treatments of Nb materials used for superconducting radiofrequency cavities, in order to better understand the evolving processes during vacuum annealing as well as for heat treatments in controlled dilute gases. Annealing in vacuum in a commercially available cell showed a substantial amount of oxidation, so that a designated new cell was designed and realized, allowing treatments under clean high‐vacuum conditions as well as under well controllable gas atmospheres. The experiments performed under vacuum demonstrated that the original structure of the Nb foils is preserved, while a detailed evaluation of the X‐ray absorption fine‐structure data acquired during treatments in dilute air atmospheres (10−5 mbar to 10−3 mbar) revealed a linear oxidation with the time of the treatment, and an oxidation rate proportional to the oxygen (air) pressure. The structure of the oxide appears to be very similar to that of polycrystalline NbO. The cell also permits controlled exposures to other reactive gases at elevated temperatures; here the Nb foils were exposed to dilute nitrogen atmospheres after a pre‐conditioning of the studied Nb material for one hour under high‐vacuum conditions, in order to imitate typical conditions used for nitrogen doping of cavity materials. Clear structural changes induced by the N2 exposure were found; however, no evidence for the formation of niobium nitride could be derived from the EXAFS and XANES experiments. The presented results establish the feasibility to study the structural changes of the Nb materials in situ during heat treatments in reactive gases with temporal resolution, which are important to better understand the underlaying mechanisms and the dynamics of phase formation during those heat treatments in more detail.
    Keywords: 548 ; in situ EXAFS ; high temperature ; time‐resolved EXAFS ; niobium
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  • 29
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    Pressure‐induced Pb–Pb bonding and phase transition in Pb2SnO4 (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-03-27
    Description: High‐pressure single‐crystal to 20 GPa and powder diffraction measurements to 50 GPa, show that the structure of Pb2SnO4 strongly distorts on compression with an elongation of one axis. A structural phase transition occurs between 10 GPa and 12 GPa, with a change of space group from Pbam to Pnam. The resistivity decreases by more than six orders of magnitude when pressure is increased from ambient conditions to 50 GPa. This insulator‐to‐semiconductor transition is accompanied by a reversible appearance change from transparent to opaque. Density functional theory‐based calculations show that at ambient conditions the channels in the structure host the stereochemically‐active Pb 6s2 lone electron pairs. On compression the lone electron pairs form bonds between Pb2+ ions. Also provided is an assignment of irreducible representations to the experimentally observed Raman bands.
    Description: The structure of Pb2SnO4 is found to strongly distort on compression and a structural phase transition with a change of space group from Pbam to Pnam occurs at ∼11 GPa. Our complementary DFT‐based calculations show that at ambient conditions, the channels in the structure host the stereochemically active Pb 6s2 lone electron pairs which form bonds between the Pb2+ ions with increasing pressure. image
    Keywords: 548 ; lead stannate (Pb2SnO4) ; density functional theory ; high‐pressure X‐ray diffraction ; pressure‐induced phase transition ; insulator–semiconductor transition
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  • 30
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    A discussion on `Domain formation and phase transitions in the wurtzite‐based heterovalent ternaries: a Landau theory analysis' (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-06-05
    Description: Heterovalent ternary nitrides are considered one of the promising classes of materials for photovoltaics, combining attractive physical properties with low toxicity and element abundance. One of the front‐runner systems under consideration is ZnSnN2. Although it is nominally a ternary compound, no clear crystallographic evidence for cation ordering has been observed so far. An attempt to elucidate this discrepancy [Quayle (2020). Acta Cryst. A76, 410–420] was the trigger for an intensive discussion between the authors, and an agreement was reached to elaborate on some points in order to set things in perspective. Rather than using a conventional comment–answer scheme, this is published in the form of a joint discussion to celebrate constructive criticism and collegiality.
    Description: A scientific exchange on an earlier paper [Quayle (2020). Acta Cryst. A76, 410–420] has led to the clarification of some of the points. image
    Keywords: 548 ; group–subgroup relationships ; nitride materials ; wurtzite type
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  • 31
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    X‐SPEC: a 70 eV to 15 keV undulator beamline for X‐ray and electron spectroscopies (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-06-26
    Description: X‐SPEC is a high‐flux spectroscopy beamline at the KIT (Karlsruhe Institute of Technology) Synchrotron for electron and X‐ray spectroscopy featuring a wide photon energy range. The beamline is equipped with a permanent magnet undulator with two magnetic structures of different period lengths, a focusing variable‐line‐space plane‐grating monochromator, a double‐crystal monochromator and three Kirkpatrick–Baez mirror pairs. By selectively moving these elements in or out of the beam, X‐SPEC is capable of covering an energy range from 70 eV up to 15 keV. The flux of the beamline is maximized by optimizing the magnetic design of the undulator, minimizing the number of optical elements and optimizing their parameters. The beam can be focused into two experimental stations while maintaining the same spot position throughout the entire energy range. The first experimental station is optimized for measuring solid samples under ultra‐high‐vacuum conditions, while the second experimental station allows in situ and operando studies under ambient conditions. Measurement techniques include X‐ray absorption spectroscopy (XAS), extended X‐ray absorption fine structure (EXAFS), photoelectron spectroscopy (PES) and hard X‐ray PES (HAXPES), as well as X‐ray emission spectroscopy (XES) and resonant inelastic X‐ray scattering (RIXS).
    Description: X‐SPEC is a high‐flux undulator beamline for electron and X‐ray spectroscopy with an energy range from 70 eV to 15 keV. It offers X‐ray absorption spectroscopy (XAS), extended X‐ray absorption fine structure (EXAFS), photoelectron spectroscopy (PES) and hard X‐ray PES (HAXPES), as well as X‐ray emission spectroscopy (XES) and resonant inelastic X‐ray scattering (RIXS) for in vacuo, in situ and operando sample environments. image
    Keywords: 548 ; undulator beamline ; soft X‐ray ; tender X‐ray ; hard X‐ray ; in situ ; operando ; HAXPES ; RIXS ; XAS ; XES
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  • 32
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    Structure determination of organic compounds by a fit to the pair distribution function from scratch without prior indexing (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-06-26
    Description: A method for the ab initio crystal structure determination of organic compounds by a fit to the pair distribution function (PDF), without prior knowledge of lattice parameters and space group, has been developed. The method is called `PDF‐Global‐Fit' and is implemented by extension of the program FIDEL (fit with deviating lattice parameters). The structure solution is based on a global optimization approach starting from random structural models in selected space groups. No prior indexing of the powder data is needed. The new method requires only the molecular geometry and a carefully determined PDF. The generated random structures are compared with the experimental PDF and ranked by a similarity measure based on cross‐correlation functions. The most promising structure candidates are fitted to the experimental PDF data using a restricted simulated annealing structure solution approach within the program TOPAS, followed by a structure refinement against the PDF to identify the correct crystal structure. With the PDF‐Global‐Fit it is possible to determine the local structure of crystalline and disordered organic materials, as well as to determine the local structure of unindexable powder patterns, such as nanocrystalline samples, by a fit to the PDF. The success of the method is demonstrated using barbituric acid as an example. The crystal structure of barbituric acid form IV solved and refined by the PDF‐Global‐Fit is in excellent agreement with the published crystal structure data.
    Keywords: 548 ; pair distribution function analysis ; structure determination ; total scattering technique ; similarity measures ; PDF‐Global‐Fit
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  • 33
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    Structural basis of chitin utilization by a GH20 β‐N‐acetylglucosaminidase from Vibrio campbellii strain ATCC BAA‐1116 (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-07-01
    Description: Vibrio species play a crucial role in maintaining the carbon and nitrogen balance between the oceans and the land through their ability to employ chitin as a sole source of energy. This study describes the structural basis for the action of the GH20 β‐N‐acetylglucosaminidase (VhGlcNAcase) in chitin metabolism by Vibrio campbellii (formerly V. harveyi) strain ATCC BAA‐1116. Crystal structures of wild‐type VhGlcNAcase in the absence and presence of the sugar ligand, and of the unliganded D437A mutant, were determined. VhGlcNAcase contains three distinct domains: an N‐terminal carbohydrate‐binding domain linked to a small α+β domain and a C‐terminal (β/α)8 catalytic domain. The active site of VhGlcNAcase has a narrow, shallow pocket that is suitable for accommodating a small chitooligosaccharide. VhGlcNAcase is a monomeric enzyme of 74 kDa, but its crystal structures show two molecules of enzyme per asymmetric unit, in which Gln16 at the dimeric interface of the first molecule partially blocks the entrance to the active site of the neighboring molecule. The GlcNAc unit observed in subsite −1 makes exclusive hydrogen bonds to the conserved residues Arg274, Tyr530, Asp532 and Glu584, while Trp487, Trp546, Trp582 and Trp505 form a hydrophobic wall around the −1 GlcNAc. The catalytic mutants D437A/N and E438A/Q exhibited a drastic loss of GlcNAcase activity, confirming the catalytic role of the acidic pair (Asp437–Glu438).
    Description: Crystal structures of a GH20 β‐N‐acetylglucosaminidase from V. campbellii reveal substrate specificity in chitin utilization.
    Keywords: 577.14 ; GH20 β‐N‐acetylglucosaminidase ; chitin recycling ; Vibrio spp ; marine bacteria
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  • 34
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    Resolution of a bent‐crystal spectrometer for X‐ray free‐electron laser pulses: diamond versus silicon (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-09-29
    Description: The resolution function of a spectrometer based on a strongly bent single crystal (bending radius of 10 cm or less) is evaluated. It is shown that the resolution is controlled by two parameters: (i) the ratio of the lattice spacing of the chosen reflection to the crystal thickness and (ii) a single parameter comprising crystal thickness, its bending radius, distance to a detector, and anisotropic elastic constants of the chosen crystal. The results allow the optimization of the parameters of bent‐crystal spectrometers for the hard X‐ray free‐electron laser sources.
    Description: The resolution function of a bent‐crystal spectrometer for pulses of an X‐ray free‐electron laser is evaluated. Under appropriate conditions, the energy resolution reaches the ratio of the lattice spacing to the crystal thickness. image
    Keywords: 548 ; X‐ray free‐electron lasers ; X‐ray spectroscopy ; bent crystals ; diamond crystal optics ; femtosecond X‐ray diffraction
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  • 35
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    Separation of the inelastic and elastic scattering in time‐of‐flight mode on the pinhole small‐angle neutron scattering diffractometer KWS‐2 (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-09-29
    Description: To study and control the incoherent inelastic background in small‐angle neutron scattering, which makes a significant contribution to the detected scattering from hydrocarbon systems, the KWS‐2 small‐angle neutron scattering diffractometer operated by the Jülich Centre for Neutron Science (JCNS) at Heinz‐Maier Leibnitz Zentrum (MLZ), Garching, Germany, was equipped with a secondary single‐disc chopper that is placed in front of the sample stage. This makes it possible to record in time‐of‐flight mode the scattered neutrons in the high‐Q regime of the instrument (i.e. short incoming wavelengths and detection distances) and to discard the inelastic component from the measured data. Examples of measurements on different materials routinely used as standard samples, sample containers and solvents in the experiments at KWS‐2 are presented. When only the elastic region of the spectrum is used in the data‐reduction procedure, a decrease of up to two times in the incoherent background of the experimentally measured scattering cross section may be obtained. The proof of principle is demonstrated on a solution of bovine serum albumin in D2O.
    Description: A new chopper has been installed at the sample position in front of the sample stage at the KWS‐2 small‐angle neutron‐scattering diffractometer of the Jülich Centre for Neutron Science. The pulsed beam and the time‐of‐flight data acquisition enable the separation of elastic and inelastic scattering from hydrogenous samples.
    Keywords: 548 ; TOF‐SANS ; incoherent neutron scattering ; inelastic neutron scattering ; hydrocarbon systems
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  • 36
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    Czochralski growth of mixed cubic sesquioxide crystals in the ternary system Lu2O3–Sc2O3–Y2O3 (2021)
    International Union of Crystallography | 5 Abbey Square, Chester, Cheshire CH1 2HU, England
    Details
    Publication Date: 2021-09-29
    Description: Cubic rare‐earth sesquioxide crystals are strongly demanded host materials for high power lasers, but due to their high melting points investigations on their thermodynamics and the growth of large‐size crystals of high optical quality remain a challenge. Detailed thermal investigations of the ternary system Lu2O3–Sc2O3–Y2O3 revealing a large range of compositions with melting temperatures below 2200°C and a minimum of 2053°C for the composition (Sc0.45Y0.55)2O3 are presented. These reduced temperatures enable for the first time the growth of high optical quality mixed sesquioxide crystals with disordered structure by the conventional Czochralski method from iridium crucibles. An (Er0.07Sc0.50Y0.43)2O3 crystal is successfully grown and characterized with respect to its crystallographic properties as well as its composition, thermal conductivity and optical absorption in the 1 µm range.
    Description: The phase diagram of the ternary system Lu2O3–Sc2O3–Y2O3 is investigated and compositions with melting points below 2200°C are found. This allows for the first successful growth of the mixed cubic sesquioxide crystal (Er0.07Sc0.50Y0.43)2O3 by the Czochralski method from an iridium crucible. image
    Keywords: 548 ; crystal growth ; optical materials ; phase diagrams ; melting points ; rare earth sesquioxides
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  • 37
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    Quantitative Stratigraphic Correlation (1982)
    Wiley
    In:  Chichester, Wiley, vol. 231, no. 3, pp. 2-203, (ISBN 0-470-02298-1)
    Details
    Publication Date: 1982
    Keywords: Data analysis / ~ processing ; Correlation ; Seismic stratigraphy ; Seismics (controlled source seismology)
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    BIBLIOGRAPHY SEISMOLOGY
  • 38
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    Applied Regression Analysis (1981)
    Wiley
    In:  New York, 2nd Edition, 709 pp., Wiley, vol. 75, no. 2, pp. 2-203, (ISBN: 3-7643-7143-9)
    Details
    Publication Date: 1981
    Keywords: Correlation ; Data analysis / ~ processing ; fit ; Textbook of mathematics
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    BIBLIOGRAPHY SEISMOLOGY
  • 39
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    Staining plastic sections (1983)
    Wiley
    In:  Journal of Microscopy, 131 (2). pp. 173-186.
    Details
    Publication Date: 2017-07-13
    Description: Many of the difficulties of staining plastic embedded tissues for light and electron microscopy derive from physical exclusion of hydrophilic staining reagents by hydrophobic embedding media. Structures which stain most intensely with hydrophilic reagents usually contain less hydrophobic plastic than do non-staining structures. Such incomplete infiltration is apparently caused by exclusion of viscous, hydrophobic monomers by physically dense and/or well hydrated tissue elements. In keeping with this, generalized staining of tissues embedded in hydrophobic media does occur when hydrophobic reagents are used. Staining of plastic-free structures with single hydrophilic reagents or with sequences of such reagents, is, however, largely rate-controlled. The surprising similarity of hydrophilic and hydrophobic plastic embedding media is discussed. Limits of this simple model are explored, with a consideration of the roles of fixative and of monomer-tissue reactions
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  • 40
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    A significant upper limit for the rate of formation, of OCS from the reaction of OH with CS2 (1980)
    American Geophysical Union (AGU)
    In:  Geophysical Research Letters, 7 (10). pp. 797-800.
    Details
    Publication Date: 2020-07-30
    Description: The rate of reaction of OH with CS2 to form OCS by reaction (1) has been measured through observation of O14CS following 254 nm equation image photolysis of mixtures of H2O2 with 14CS2. The OH concentrations have been monitored through simultaneous measurement in the same cell of either (a) the oxidation of CO to CO2, or (b) the removal of a hydrocarbon such as C3H8 or iso-C4H10. The upper limit for the formation of OCS based on (a) corresponds to a rate constant k1 〈 0.3 × 10−14 cm³ molecule−1 sec−1. Other chemical reactions in the system have led to the formation of both 14CO and 14CO2, indicating the existence of a complex combination of reactions such that the observed O14CS need not have been formed by (1). The rate of reaction (1) is sufficiently slow that it is neither an important atmospheric sink for CS2 nor an important source for atmospheric OCS. The reaction of OH with OCS has not been measured in these experiments, but by analogy with k1 it is probably not an important atmospheric sink for OCS nor an important source of SO2.
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  • 41
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    Late Wisconsin-Weichselian Mountain Glaciers and Small Ice Caps (1981)
    Wiley
    In:  In: The last great ice sheets. , ed. by Denton, G. H. and Hughes, T. J. Wiley, New York, pp. 179-206. ISBN 0-471-06006-2
    Details
    Publication Date: 2017-04-10
    Type: Book chapter , NonPeerReviewed
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  • 42
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    Crude oil and natural gas in the Federal Republic of Germany: development and prospects (1982)
    Wiley
    In:  Journal of Petroleum Geology, 4 (3). pp. 235-266.
    Details
    Publication Date: 2020-07-20
    Description: Before making a critical evaluation of the crude oil and natural gas prospects for the years to the end of the century, it is necessary to review the geology and structure of the three German hydrocarbon-producing provinces. Furthermore, past exploration, production and reserves should be discussed. The three hydrocarbon-producing provinces are: the NW German Basin, the Upper Rhine Graben and the Molasse Basin, which together make up about 41% of West German territory (Fig. 1). The NW German Basin contains a sedimentary sequence over 8,000 m thick ranging in age from Permian to Quaternary. Gas and oil, the two natural hydrocarbons, are generally confined to separate lower and higher stratigraphic levels respectively (Fig. 2). The NW German Basin is the most important prospective area in West Germany. It extends into the North Sea. The tectonic rift feature of the Upper Rhine Graben originated in the Eocene. The Tertiary fill is over 4,000 m thick. Oil is found mainly in Mesozoic, Eocene and Oligocene rocks; the Miocene and Pliocene reservoir rocks contain natural gas almost exclusively (Fig. 3). The Molasse Basin is part of the foredeep north of the Alpine and Carpathian mountain ranges. The basin is filled with Upper Eocene to Pliocene and Quaternary sediments which, near the Alpine nappes, reach a thickness of over 5,000m (Fig. 4). During this century there were peaks in annual oil-production in 1910, 1940 and 1968 (see Fig. 5). The 1910 peak was the result of drilling activity in the Wietze oilfield. During the period 1934–1945, government financial aid was made available for drilling exploration wells. The success of this collaboration is demonstrated by the oil output in 1940 of 1 × 106 t. After World War II, many different types of oil-bearing structure were found, particularly by reflection seismic techniques in conjunction with detailed stratigraphical and palaeogeographical investigations. The success achieved can be seen by the peak of 8 × 106 t oil production for 1968 (Fig. 5) and in the growth of oil reserves (Fig. 7). Intensive exploration also enabled many new gasfields to be developed, especially in the deeper horizons of the NW German Basin. In 1971, estimated gas reserves reached 360 × 109 m3 (Fig. 11), and annual gas production in 1979 was 20.7 × 109 m3 (731 Bcf) (Fig. 9). There is, no doubt, still scope for the discovery and exploitation of oil and gas in Germany, especially in the NW German Basin where the best prospects for the future lie. This is borne out by two recent offshore oil discoveries and also by the successful application of enhanced recovery methods in the oilfields. The chances of finding more gas at the lower stratigraphic levels are promising now that gas has been discovered in the deeper parts of the Permian basin. The results of massive-hydraulic-fracturing tests in low-permeability pay-horizons are also encouraging. The deeper parts of oil- and gas-producing basins contain interesting prospects and have yet to be tested by ultra-deep wells. Provided that the economic climate remains favourable, there should be no difficulty in finding and supplying German oil and gas in the future. Geologically and technically possible reserves should be converted into proven and/or probable reserves. German crude oil will be available for several years beyond the year 2000, and German natural gas for a far longer time. A production rate of 19 to 20 × 109 m3 of gas per annum is feasible over the next twenty years, and oil production will probably not sink below 3 × 106 t/a in this period.
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  • 43
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    Sediment dynamics on the Northwest African continental margin (1982)
    Wiley
    In:  In: The Ocean Floor : Bruce Heezen Commemorative Volume. , ed. by Scrutton, R. A. and Talwani, M. Wiley, Chicago, Ill., USA, pp. 148-163. ISBN 0-471-10091-9
    Details
    Publication Date: 2015-12-10
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  • 44
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    General Oceanography (1980)
    Wiley
    In:  Wiley, New York, USA, 626 pp. 2nd revised edition
    Details
    Publication Date: 2013-05-17
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  • 45
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    Destribution, abundance and life cycles of Oligochaeta from the marine hygropsammal, with special reference to the Phallodrilinae (Tubificidae) (1980)
    Wiley
    In:  Internationale Revue der gesamten Hydrobiologie und Hydrographie, 65 (6). pp. 835-848.
    Details
    Publication Date: 2017-05-31
    Description: Tubificid and enchytraeid oligochaetes are common members of the interstitial fauna of sandy beaches. Their abundance dynamics, life cycles and distribution patterns were investigated at two beaches on the western Baltic Sea and at a North Sea beach (Isle of Sylt). Populations of 115,000 ind./m2 were found at protected Baltic beaches. Reproduction of the tubificids, Phallodrilus monospermathecus and Spiridion insigne takes place within a well defined breeding period once a year. The market horizontal and vertical distribution patterns of various tubificid and enchytraeid species are elucidated by preference reactions to several physiographic parameters, such as oxygen and water content of the sediment, and salinity.
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  • 46
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    Stomach contents analysis-a review of methods and their application (1980)
    Wiley
    In:  Journal of Fish Biology, 17 (4). pp. 411-429.
    Details
    Publication Date: 2018-05-16
    Description: Methods for analysing fish stomach contents are listed and critically assessed with a view to their suitability for determining dietary importance—this term is defined. Difficulties in the application of these methods are discussed and, where appropriate, alternative approaches proposed. Modifications which have practical value are also considered. The necessity of linking measurements of dietary importance to stomach capacity is emphasized and the effects of differential digestion upon interpretation of stomach contents outlined. The best measure of dietary importance is proposed as one where both the amount and bulk of a food category are recorded.
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  • 47
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    Food, feeding ecology and ecological segregation of seabirds at South Georgia (1980)
    Wiley
    In:  Biological Journal of the Linnean Society, 14 (1). pp. 103-131.
    Details
    Publication Date: 2016-09-09
    Description: At the sub-Antarctic island of South Georgia 25 of the 29 breeding species are seabirds. Fifteen of these have recently been studied in some detail. By examining the timing of their breeding seasons and their diet and feeding ecology (especially feeding techniques and potential foraging ranges), the nature of their ecological isolating mechanisms, and in particular the way in which they partition the resources of the marine environment, are reviewed. Although breeding season adaptations occur (winter breeding in Wandering Albatross and King Penguin; out of phase breeding in two species-pairs of small petrels) these are less important than dillerences in food and feeding ecology. There is a fundamental distinction between the niche of pursuit-diving species (mainly penguins) and the remainder which are basically surface-feeders. The two abundant krill-eating penguins show clear differences in feeding zones. Three albatrosses and a petrel feed mainly on squid and there are differences in both the species and size of the prey of each. The remaining seabirds chiefly take krill (although the giant petrels are extensive scavengers and some smaller petrels specialize on copepods) and utilize different feeding methods and areas to do so. Various adaptations related to inshore and offshore feeding zones are discussed. Although most species possess a combination of ecological isolating mechanisms additional evidence for the particular importance of dietary differences is presented.
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  • 48
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    Global sedimentary mass balance and sea level changes (1981)
    Wiley
    In:  In: The oceanic lithosphere. , ed. by Emiliani, C. The Sea, 7 . Wiley, New York, pp. 1618-1684. ISBN 0-471-02870-3
    Details
    Publication Date: 2018-02-07
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  • 49
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    Population dynamics of three planktonic diatoms in Lake Constance (1984)
    Wiley
    In:  Holarctic Ecology, 7 (3). pp. 257-261.
    Details
    Publication Date: 2017-01-18
    Description: A population dynamics analysis for planktonic diatoms is presented that allows estimates of the net rate of increase (k), the death rate (δ), the sedimentation rate (σ) and, in absence of grazing, the growth rate (μ). It requires counts of live and dead cells suspended in the euphotic part of the water column and accumulated in sedimentation traps. The application of the model is demonstrated for the three dominant summe diatom species in Lake Constance. Asterionella formosa Hass, Fragilaria crotonensis Kitton and Stephanodiscus binderanus Krieger. Only during the first two weeks of the summer bloom of diatoms the loss rates were unimportant in comparison to the growth rates. Thereafter diatom population dynamics was strongly influenced by sedimentation and mortality, which sometimes led to a decrease in population density even when cell division continued at high rates. There were two periods of extraordinarily high death rates, which were associated in the case of A. formosa with silicon depletion and in the case of F crotensis with fungal parasitism.
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  • 50
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    Comparative interevent time statistics of degassing and seismic activity at Villarrica Volcano (Chile) (2020)
    AGU (American Geophysical Union) | Wiley
    In:  (Submitted) Journal of Geophysical Research: Solid Earth .
    Details
    Publication Date: 2021-01-07
    Description: It is generally assumed that seismic activity at volcanoes is closely connected to degassing processes. Intuitively, one would therefore expect a good correlation between degassing rates and seismic amplitude. However, both examples and counterexamples of such a correlation exist. In this study on Villarrica volcano (Chile), we pursued a different approach to relate gas flux and volcanic seismicity using 3 months of SO$_2$ flux rate measurements and 12 days of seismic recordings from early 2012.〈br /> We analyzed the statistical distributions of interevent times between transient seismic waveforms commonly associated with explosions and between peaks in the degassing time series.〈br /> Both event types showed a periodic recurrence with a mode of 20-25 s and around 1 h for transients and degassing, respectively. The normalized interevent times were fitted by almost identical log-normal distributions. Given the actually very different time scales, this similarity potentially indicates a scale-invariant phenomenon. We could reproduce these empirical findings by modelling the occurrence of transients as a renewal process from which the degassing events were derived recursively with increasing probability since the previous degassing event. In this model, the seismic transients could be either produced by degassing processes within the conduit or by gas release at the lava lake surface while the longer intervals of the degassing events may be explained by accumulation of gas either in the magma column or in the juvenile gas plume.〈br /> Additionally, we analyzed volcano-tectonic events, which behaved very differently from the transients. They showed the clustered occurrence of tectonic earthquakes.
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  • 51
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    Seismic evidence for an ancient rift beneath the Cumberland Plateau, Tennessee: A detailed analysis of broadband teleseismic P waveforms (1984)
    AGU (American Geophysical Union) | Wiley
    In:  Journal of Geophysical Research: Solid Earth, 89 (B9). pp. 7783-7795.
    Details
    Publication Date: 2020-06-19
    Description: Broadband receiver functions developed from teleseismic P waveforms recorded on the midperiod passband of Regional Seismic Test Network station RSCP are inverted for vertical velocity structure beneath the Cumberland Plateau, Tennessee. The detailed broadband receiver functions are obtained by stacking source‐equalized horizontal components of teleseismic P waveforms. The resulting receiver functions are most sensitive to the shear velocity structure near the station. A time domain inversion routine utilizes the radial receiver function to determine this structure assuming a crustal model parameterized by many thin, flat‐lying, homogeneous layers. Lateral changes in structure are identified by examining azimuthal variations in the vertical structure. The results reveal significant rapid lateral changes in the midcrustal structure beneath the station that are interpreted in relation to the origin of the East Continent Gravity High located northeast of RSCP. The results from events arriving from the northeast show a high‐velocity midcrustal layer not present in results from the southeast azimuth. This velocity structure can be shown to support the idea that this feature is part of a Keweenawan rift system. Another interesting feature of the derived velocity models is the indication that the crust‐mantle boundary beneath the Cumberland Plateau is a thick, probably laminated transition zone between the depths of 40 and 55 km, a result consistent with interpretations of early refraction work in the area.
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  • 52
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    Genus Blastochloris (2020)
    Wiley
    In:  In: Bergey's Manual of Systematics of Archaea and Bacteria (BMSAB). , ed. by Brenner, D. J., Krieg, N. R. and Staley, J. T. Wiley, New York, USA, pp. 506-507. ISBN 978-1-118-96060-8
    Details
    Publication Date: 2020-11-27
    Description: Proteobacteria Alphaproteobacteria Rhizobiales Hyphomicrobiaceae Blas.to.chlo'ris. Gr. masc. n. blastos bud shoot; Gr. masc. adj. chloros green; N.L. fem. n. Blastochloris green bud shoot. Proteobacteria / Alphaproteobacteria / Rhizobiales / Hyphomicrobiaceae / Blastochloris Blastochloris species are anoxygenic phototrophic Alphaproteobacteria that have bacteriochlorophyll b in their photosynthetic reaction centers. Crystals of the photosynthetic reaction centers of Blastochloris viridis were the first that have been studied in high‐resolution structure analysis at 3 Å resolution. Internal photosynthetic membranes are present as lamellae underlying and parallel to the cytoplasmic membrane. Cells are rod shaped to ovoid and exhibit polar growth, budding, and asymmetric cell division and form rosette‐like cell aggregates. They are motile by means of subpolar flagella and stain Gram‐negative. Straight‐chain monounsaturated C18:1 is the predominant component of cellular fatty acids. Ubiquinones and menaquinones are present, and the lipopolysaccharides are characterized by a 2,3‐diamino‐2,3‐deoxy‐d‐glucose (DAG)‐containing, phosphate‐free lipid A with amide‐bound C14:0 3OH. DNA G + C content (mol%): 63.8–68.3. Type species: Blastochloris viridis (Drews and Giesbrecht 1966) Hiraishi 1997 (Rhodopseudomonas viridis Drews and Giesbrecht 1966).
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  • 53
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    Reply to Comment by A. Argnani on "Geometry of the Deep Calabrian Subduction from Wide‐Angle Seismic Data and 3‐D Gravity Modeling" (2020)
    AGU (American Geophysical Union) | Wiley
    In:  Geochemistry, Geophysics, Geosystems, 21 (8). e2020GC009223.
    Details
    Publication Date: 2020-08-11
    Description: Keypoints This contribution is a reply on a comment submitted by A. Argnani. The alternate interpretation of the wide-angle seismic model is discussed. The Alfeo Fault system is proposed to be the current location of STEP fault. Abstract Andrea Argnani in his comment on Dellong et al., 2020 (Geometry of the deep Calabrian subduction (Central Mediterranean Sea) from wide‐angle seismic data and 3D gravity modeling), proposes an alternate interpretation of the wide-angle seismic velocity models presented by Dellong et al., 2018 and Dellong et al., 2020 and proposes a correction of the literature citations in these paper. In this reply, we discuss in detail all points raised by Andrea Argnani.
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  • 54
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    Effect on Subduction of Deeply Buried Seamounts Offshore of Kodiak Island (2020)
    AGU (American Geophysical Union) | Wiley
    In:  Tectonics, 39 (7). e2019TC005710.
    Details
    Publication Date: 2021-01-08
    Description: Seamounts are ubiquitous on the oceanic plate; those situated near convergent margins will eventually undergo subduction. Using six prestack depth migrated MCS profiles transecting the Aleutian Trench, we investigate deeply buried seamounts offshore Kodiak Island, within 145–155°W and 55–58°N. A distinct sedimentary horizon exists in all six seismic profiles, at or above the average height of seamounts, which appears to be the preferred structural detachment zone. Where drilled, this horizon contains gravel‐sized debris interpreted to be ice rafted and marks the onset of intensification of Northern Hemisphere glaciation at ~2.7 Ma. Beneath this horizon, sediments prior to the Surveyor Fan development were deposited, all or the majority of these sediments will eventually be subducted. Despite the subducted seamounts being deeply buried, these features cause enhanced surface slope of the accretionary prism. Our observations lead us to propose a model for the stages of subduction for deeply buried seamounts. These stages include the following: (1) Prior to subduction, the protothrust zone undergoes enhanced shortening, (2) frontal thrust steepening and enhanced backthrusting occurs during subduction with a potential décollement step down seaward and a steeping outward of the deformation front to the limit of the protothrust zone, and (3) further subduction results in a pattern of uplift farther into the wedge resulting in enhanced out‐of‐sequence thrusting and persistence of the more seaward deformation front position. This pattern is distinct from the dominance of embayments and effective removal of prism material during seamount subduction described along margins with less deeply buried edifices.
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  • 55
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    Confronting Arctic Troposphere, Clouds, and Surface Energy Budget Representations in Regional Climate Models With Observations (2020)
    AGU (American Geophysical Union) | Wiley
    In:  Journal of Geophysical Research: Atmospheres, 125 (6). e2019JD031783.
    Details
    Publication Date: 2021-01-08
    Description: A coordinated regional climate model (RCM) evaluation and intercomparison project based on observations from a July–October 2014 trans‐Arctic Ocean field experiment (ACSE‐Arctic Clouds during Summer Experiment) is presented. Six state‐of‐the‐art RCMs were constrained with common reanalysis lateral boundary forcing and upper troposphere nudging techniques to explore how the RCMs represented the evolution of the surface energy budget (SEB) components and their relation to cloud properties. We find that the main reasons for the modeled differences in the SEB components are a direct consequence of the RCM treatment of cloud and cloud‐radiative interactions. The RCMs could be separated into groups by their overestimation or underestimation of cloud liquid. While radiative and turbulent heat flux errors were relatively large, they often invoke compensating errors. In addition, having the surface sea‐ice concentrations constrained by the reanalysis or satellite observations limited how errors in the modeled radiative fluxes could affect the SEB and ultimately the surface evolution and its coupling with lower tropospheric mixing and cloud properties. Many of these results are consistent with RCM biases reported in studies over a decade ago. One of the six models was a fully coupled ocean‐ice‐atmosphere model. Despite the biases in overestimating cloud liquid, and associated SEB errors due to too optically thick clouds, its simulations were useful in understanding how the fully coupled system is forced by, and responds to, the SEB evolution. Moving forward, we suggest that development of RCM studies need to consider the fully coupled climate system.
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  • 56
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    Biology of Green Sulfur Bacteria (2020)
    Wiley
    In:  In: eLS (Encyclopedia of Life Sciences). Wiley, Chichester, UK, pp. 21-33.
    Details
    Publication Date: 2020-10-02
    Description: Green sulfur bacteria, the Chlorobiaceae, have gained much attention because of unique structures of the photosynthetic apparatus and the presence of chlorosomes as very powerful light antenna that can capture minute amounts of light. This has important ecological consequences, because the efficient light‐harvesting determines the ecological niche of these bacteria at the lowermost part of stratified environments where the least of light is available. The oxidation of sulfide as their outmost important photosynthetic electron donor involves the deposition of elemental sulfur globules outside the cells and separates the process of sulfide oxidation to sulfate into two parts. This is the basis for stable syntrophic associations between green sulfur bacteria and sulfur‐ and sulfate‐reducing bacteria in which the sulfur compounds are recycled. The green sulfur bacteria are distantly related to other bacteria and systematically members of the Chlorobiaceae family with Chlorobium, Chlorobaculum, Prosthecochloris and Chloroherpeton as representative genera. Green sulfur bacteria depend on light for life due to their obligate phototrophic metabolism. Green sulfur bacteria are most efficient in photosynthesis due to the presence of light‐harvesting organelles, the chlorosomes, which are filled with bacteriochlorophyll molecules. Green sulfur bacteria are offsprings of one of the most ancient bacterial lineages performing biosynthesis of bacteriochlorophyll and photosynthesis. Green sulfur bacteria inhabit the lowermost light‐receiving part of the chemocline in the stratified environment due to their high sensitivity to oxygen, high tolerance to the toxic sulfide and highly efficient light capture. Green sulfur bacteria are important drivers of oxidation of reduced sulfur compounds in the stratified, sulfide‐containing environment receiving low irradiation.
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  • 57
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    Die Bedeutung der Austauschvorgänge zwischen Schlamm und Wasser für den Stoffkreislauf der Gewässer (1938)
    Wiley
    In:  Vom Wasser, 13 . pp. 87-97.
    Details
    Publication Date: 2018-09-11
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  • 58
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    Seismicity surveys with ocean bottom seismographs off western Canada (1981)
    AGU (American Geophysical Union) | Wiley
    In:  Journal of Geophysical Research: Solid Earth, 86 (B5). pp. 3867-3880.
    Details
    Publication Date: 2021-11-03
    Description: Three arrays of ocean bottom seismographs have been deployed to study the seismicity at the northern end of the Juan de Fuca ridge system off western Canada. Nearly 100 events were located with estimated accuracies generally better than ±10 km, all lying on or near the en echalon ridge-transform fault plate boundaries as defined in this area by the magnetic anomalies, the seafloor morphology and by other geophysical data. The depths of 12 events were determined to lie between 2 and 6 km below the top of the crust. The seismograms exhibit clear P and S wave arrivals along with phases that involve P to S and sometimes S to P conversion probably at the base of the sediments beneath the instruments. The event magnitudes have been estimated from signal duration using four calibration events that were well recorded by a land station. The magnitude estimates permit the determination of rough magnitude-frequency of occurrence relations over the magnitude range of 1 to 3 that are in surprisingly good agreement with the recurrence relations for the area at larger magnitudes from 75 years of land station data. The mean P wave velocity in the uppermost mantle from the earthquake data recorded by the sea floor arrays is 7.6 km s-1 and the mean Vp/Vs ratio is 1.71 or a Poisson's ratio of 0.24.
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  • 59
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    Cyclic thermal fluctuations can be burden or relief for an ectotherm depending on fluctuations’ average and amplitude (2021)
    British Ecological Society | Wiley
    In:  Functional Ecology, 35 (11). pp. 2483-2496.
    Details
    Publication Date: 2021-11-10
    Description: Predicting the implications of ongoing ocean climate warming demands a better understanding of how short-term thermal variability impacts marine ectotherms, particularly at beyond-optimal average conditions during summer heatwaves. Using a globally important model species, the blue mussel Mytilus, in a 5-week-long experiment, we (a) assessed growth performance traits under 12 scenarios, consisting of four thermal averages (18.5, 21, 23.5 and 26℃) imposed as constant or daily fluctuating regimes with amplitudes of 2 or 4℃. Additionally, we conducted a short-term assay using different mussel individuals to (b) test for the species capacity for suppression and recovery of metabolic performance traits (feeding and aerobic respiration) when exposed to a 1-day thermal fluctuation regime (16.8–30.5℃). Using this high-resolution data, we (c) generated short-term thermal metabolic performance curves to predict and explain growth responses observed in the long-term experiment. We found that daily high-amplitude thermal cycles (4℃) improved mussel growth when fluctuations were imposed around an extreme average temperature of 26℃, representing end-of-century heatwaves. In contrast, thermal cycles negatively affected mussel growth at a less extreme average temperature of 23.5℃, resembling current peak summer temperature scenarios. These results suggest that fluctuations ameliorate heat stress impacts only at critically high average temperatures. The short-term assay demonstrated that during the warming phase, animals stopped feeding between 24 and 30℃ while gradually suppressing respiration. In the subsequent cooling phase, feeding and respiration partially and fully recovered to pre-heating rates respectively. Furthermore, nonlinear averaging of short-term feeding responses (upscaling) well-predicted longer term growth responses to fluctuations. Our findings suggest that fluctuations can be beneficial to or detrimental for the long-term performance of ectothermic animals, depending on the fluctuations' average and amplitude. Furthermore, the observed effects can be linked to fluctuation-mediated metabolic suppression and recovery. In a general framework, we propose various hypothetical scenarios of fluctuation impacts on ectotherm performance considering inter- or intra-species variability in heat sensitivity. Our research highlights the need for studying metabolic performance in relation to cyclic abiotic fluctuations to advance the understanding of climate change impacts on aquatic systems. A free Plain Language Summary can be found within the Supporting Information of this article
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