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  • 1
    Electronic Resource
    Electronic Resource
    Expression, crystallization and preliminary X-ray diffraction studies of N-carbamyl-D-amino-acid amidohydrolase from Agrobacterium radiobacter (1999)
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 55 (1999), S. 694-695 
    Details
    ISSN: 1399-0047
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The Agrobacterium radiobacter CCRC 14924 N-carbamyl-D-amino-acid amidohydrolase, the enzyme used for production of D-amino acids, was overexpressed in Escherichia coli JM109. The expressed protein was crystallized by vapour diffusion using lithium sulfate as precipitant. It crystallizes in space group P21 with unit-cell parameters a = 69.8, b = 67.9 and c = 137.8 Å and β = 96.4°. There are four molecules per asymmetric unit. Crystals diffract to 2.8 Å resolution using a rotating-anode source at cryogenic (113 K) temperatures.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S090744499801525X
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  • 2
    Electronic Resource
    Electronic Resource
    Transferability of nonbonded Cl...Cl potential energy function to crystalline chlorine (1985)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 41 (1985), S. 296-301 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The crystal structure of molecular chlorine could not be accurately predicted using a transferred nonbonded Cl...Cl potential function that was found satisfactory for prediction of perchlorohydrocarbon crystal structures. Additional consideration of quadrupole-quadrupole interaction did not resolve this problem. One possible solution, which has been explored in the literature, was to define a new, nontransferable, Cl...Cl potential function specifically tailored to molecular chlorine. Such a specialized Cl...Cl function required additional adjustable parameters that defined an anisotropic nonbonded energy function for chlorine. A second possible approach, explored here, transferred the perchlorohydrocarbon Cl...Cl potential function to molecular chlorine. This simple isotropic nonbonded energy function was then supplemented by a partial intermolecular bonding force constant, which was applied to the short contacts present in this structure type. The resulting empirical model described the crystal structure of molecular chlorine within threshold accuracy.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0108767385000630
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  • 3
    Electronic Resource
    Electronic Resource
    catena-Poly[[[diaquabis[cis-2-methyl-but-2-enedioate(1–)-O]nickel(II)]-μ-4,4′-bipyridine-N:N′] dihydrate] (2001)
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 57 (2001), S. m501-m503 
    Details
    ISSN: 1600-5368
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: In the title compound, {[Ni(H2O)2(C10H8N2)(C5H5O4)2]·2H2O}n, (I), the NiII atom is located at a center of inversion, and the bridging 4,4′-bipyridine has a center of symmetry. Each NiII is in an octahedral environment, coordinated by two H2O, two cis-2-methyl-but-2-enedioate (citraconate) and two bridging 4,4′-bipyridine ligands to generate linear chains which interact with the water molecules of crystallization to form a hydrogen-bonding network.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S1600536801015835
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  • 4
    Electronic Resource
    Electronic Resource
    Crystallization and X-ray structure determination of cytochrome c2 from Rhodobacter sphaeroides in three crystal forms (1994)
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 50 (1994), S. 596-602 
    Details
    ISSN: 1399-0047
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Cytochrome c2 serves as the secondary electron donor that reduces the photo-oxidized bacteriochlorophyll dimer in photosynthetic bacteria. Cytochrome c2 from Rhodobacter sphaeroides has been crystallized in three different forms. At high ionic strength, crystals of a hexagonal space group (P6122) were obtained, while at low ionic strength, triclinic (P1) and tetragonal (P41212) crystals were formed. The three-dimensional structures of the cytochrome in all three crystal forms have been determined by X-ray diffraction at resolutions of 2.20 Å (hexagonal), 1.95 Å, (triclinic) and 1.53 Å (tetragonal). The most significant difference observed was the binding of an imidazole molecule to the iron atom of the heme group in the hexagonal structure. This binding displaces the sulfur atom of Met l00, which forms the axial ligand in the triclinic and tetragonal structures.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0907444994001319
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  • 5
    Electronic Resource
    Electronic Resource
    Intermolecular potential-function models for crystalline perchlorohydrocarbons (1980)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 36 (1980), S. 277-281 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Nonbonded potential parameters were derived from the crystal structures of five perchlorohydrocarbons. Intermolecular interactions were represented by interatomic (exp-6-1) nonbonded potential functions. Optimized values for the nonbonded potential parameters were obtained by four different methods. These methods are: direct fit to structural parameters; Taylor's series approximation for direct fit; force minimization with diagonal-weight matrix; and force minimization with full-weight matrix. The direct fit to structural parameters method gave the best results but was expensive of computer time. The Taylor's series approximation for direct fit method was satisfactory. The force minimization with diagonal weights method gave poor results. Force minimization with full weights was the best of the approximation methods, and was almost as good as the direct-fit method. The transferability of the nonbonded potential parameters among the five compounds was established within threshold error limits. Anisotropic potential functions for chlorine, which have been suggested by other workers for the polymorphic 1,4-dichlorobenzene crystal structures, were not found necessary to achieve threshold fits to these perchlorohydrocarbon structures.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S056773948000054X
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  • 6
    Electronic Resource
    Electronic Resource
    Nonbonded potential function models for crystalline oxohydrocarbons (1981)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 37 (1981), S. 293-301 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Nonbonded O...O potential parameters of the (exp - 6) type were derived from five selected oxohydrocarbon crystal structures, which do not have hydrogen bonds: β-oxygen, carbon dioxide (CO2), trioxane (C3H6O3), tetroxocane (C4H8O4) and succinic anhydride (C4H4O3). Previously established hydrocarbon H and C nonbonded parameters were transferred. Net atomic charges were calculated separately by obtaining a least-squares fit to the molecular electric field calculated by the ab initio self-consistent-field molecular-orbital method. The resulting O...O nonbonded potential was found to transfer well to the structures of pentoxecane (C5H10O5), 1,4- cyclohexanedione (C6H8O2) and diglycolic anhydride (C4H4O4). The potential did not transfer well to the structures of p-benzoquinone (C6H4O2) and furan (C4H4O). The addition of an approximate weak hydrogen-bonding potential for a C-H... O hydrogen bond improved the fit to the latter two structures.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0567739481000703
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  • 7
    Electronic Resource
    Electronic Resource
    A synchrotron X-ray study of the electron density in Y2BaCuO5 (1996)
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 52 (1996), S. 569-575 
    Details
    ISSN: 1600-5740
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The deformation density (Δρ) for Y2BaCuO5, barium diyttrium cuprate, determined by single-crystal X-ray diffraction with synchrotron radiation, is affected to only a limited degree by the bonding interactions involving the O anions. Electron density is strongly depleted along the cation–cation contacts within the mirror plane in the structure and is transferred to regions between mirror planes that do not lie along short cation–cation vectors. The structural geometry for the CuO5 moiety, with the Cu atom in the +2 state, closely resembles that of the Cu2O5 group in YBa2Cu3O7−δ, for which the +3 state involvement for Cu has been suggested. Space group Pnma, orthorhombic, Mr = 458.68, a = 12.1793 (7), b = 5.6591 (5), c = 7.1323 (4) Å, V = 491.6 Å3, Z = 4, Dx = 6.197 Mg m−3, λ = 0.9 Å, μ0.9 = 28.893 mm−1, F(000) = 812, T = 293 K, R = 0.020, wR = 0.020, S = 3.09 (5) for 2225 unique reflections.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0108768196000250
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  • 8
    Electronic Resource
    Electronic Resource
    A dynamic local bump system for producing synchrotron radiation with an alternating elliptical polarization (1998)
    Chester : International Union of Crystallography (IUCr)
    Journal of synchrotron radiation 5 (1998), S. 398-400 
    Details
    ISSN: 1600-5775
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: To facilitate high-sensitivity soft X-ray magnetic circular dichroism experiments, a dynamic local bump system has been developed at the SRRC storage ring. This system was devised to vary dynamically the vertical slope of the electron beam in a bending magnet, producing, in the electron orbit plane, soft X-rays with an alternating elliptical polarization. The local bump was created by using two pairs of vertical correctors located on each side of the bending magnet. The bump strength coefficient was obtained both from calculated estimation and from measured beam-response matrices. Control electronics for proper bump strength settings were designed to incorporate the existing orbit-corrector function. A corresponding graphic user interface was implemented so that the bump amplitude could be easily adjusted. The performance of this system is presented. Disturbance on the stored electron beam orbit was observed while flipping the corrector polarity during EPBM (elliptical polarization from bending magnets) operation. A local feedback loop, developed to eliminate such disturbance on other beamlines, is also described.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0909049597013149
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  • 9
    Electronic Resource
    Electronic Resource
    Electronic structure of Ni3Al and Ni3Ga alloys (1999)
    Chester : International Union of Crystallography (IUCr)
    Journal of synchrotron radiation 6 (1999), S. 731-733 
    Details
    ISSN: 1600-5775
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0909049598016203
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  • 10
    Electronic Resource
    Electronic Resource
    Chromium speciation in residues after sequential extraction of a thermally treated sludge analog (2001)
    Chester : International Union of Crystallography (IUCr)
    Journal of synchrotron radiation 8 (2001), S. 963-965 
    Details
    ISSN: 1600-5775
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: XANES fitting indicates that non-Cr2O3 form of Cr(III), transformed from CrO3 by four-hour heat application at 1100°C, is the key species sorbed onto or lattice-diffused into kaolin matrices that exhibits strong leaching resistance to sequential extraction using various combined solutions including HNO3, H2O2, and HF. The EXAFS spectra are all in agreement with the XANES results. It is suggested that some Cr2O3 might have reacted with kaolin to form new compounds such as Cr2O3 .Al2O3 .2SiO2 to account for the slight dissimilarity between the EXAFS spectra of samples and that of Cr2O3.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0909049500020641
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