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  • International Union of Crystallography (IUCr)
  • 2000-2004  (241)
  • 1
    Electronic Resource
    Electronic Resource
    Atomic structure of the Serratia marcescens endonuclease at 1.1 Å resolution and the enzyme reaction mechanism (2000)
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 56 (2000), S. 567-572 
    Details
    ISSN: 1399-0047
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The three-dimensional crystal structure of Serratia marcescens endonuclease has been refined at 1.1 Å resolution to an R factor of 12.9% and an Rfree of 15.6% with the use of anisotropic temperature factors. The model contains 3694 non-H atoms, 715 water molecules, four sulfate ions and two Mg2+-binding sites at the active sites of the homodimeric protein. It is shown that the magnesium ion linked to the active-site Asn119 of each monomer is surrounded by five water molecules and shows an octahedral coordination geometry. The temperature factors for the bound Mg2+ ions in the A and B subunits are 7.08 and 4.60 Å2, respectively, and the average temperature factors for the surrounding water molecules are 12.13 and 10.3 Å2, respectively. In comparison with earlier structures, alternative side-chain conformations are defined for 51 residues of the dimer, including the essential active-site residue Arg57. A plausible mechanism of enzyme function is proposed based on the high-resolution S. marcescens nuclease structure, the functional characteristics of the natural and mutational forms of the enzyme and consideration of its structural analogy with homing endonuclease I-PpoI.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S090744490000322X
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  • 2
    Electronic Resource
    Electronic Resource
    N-(1-Adamantyl)-4-hydroxy-2-(2-methylpropyl)-2-oxo-1,2-dihydroquinoline-3-carboxamide (2001)
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 57 (2001), S. o414-o415 
    Details
    ISSN: 1600-5368
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: In the title compound, C24H30N2O3·0.5C3H8O, the formation of intramolecular O—H...O and N—H...O hydrogen bonds causes considerable changes in the bond lengths within the amidopyridine fragment. This fact probably results in the unusual reactivity of the ether group in this type of compound.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S1600536801005591
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  • 3
    Electronic Resource
    Electronic Resource
    Structural studies of the 30S subunit of ribosomes Thermus thermophilus by small-angle neutron and X-ray scattering (2000)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 33 (2000), S. 515-518 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Three different small-angle neutron scattering facilities, the "YUMO" camera at JINR (Dubna, Russia), the V4 camera at HMI (Berlin, Germany) and D11 camera at ILL (Grenoble, France), were used in the investigation of 30S ribosomal subunit from Thermus thermophilus. Parallel X-ray measurements on X33 camera at DESY (Hamburg, Germany) were used to control the identity of deuterated particles. The neutron and x-ray contrast variation data were interpreted by direct method using spherical harmonics. Structural models of the 30S ribosomal subunit from Thermus thermophilus and its RNA -rich core with the resolution 3.5 nm were constructed. A comparison between the 30S Thermus thermophilus and 30S E.coli models shows that primary difference between them consists in the special distributions of the protein component whereas the special distributions of the RNA component coincide well in both models.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889800098009
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  • 4
    Electronic Resource
    Electronic Resource
    4-Hydroxy-1-methyl-2-oxo-N-(4-oxo-2-propyl-3,4-dihydroquinazolin-3-yl)-1,2-dihydroquinoline-3-carboxamide (2000)
    Oxford [u.a.] : International Union of Crystallography (IUCr)
    Acta crystallographica 56 (2000), S. e168-e169 
    Details
    ISSN: 1600-5759
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The two bicyclic fragments of the title compound, C22H20N4O4, are individually planar and are turned with respect to each other by 77.8 (2)°. The formation of intramolecular O—H...O and N—H...O hydrogen bonds causes considerable changes in the bond lengths within the amidopyridine fragment.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0108270100003887
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  • 5
    Electronic Resource
    Electronic Resource
    New aspects in the crystal chemistry of (M2Cu2O3)m(CuO2)n-type (M = Ca, Sr, Y, Bi) cuprates (2000)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 56 (2000), S. 149-156 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The structural regularities of (M2Cu2O3)m(CuO2)n-type (M = Ca, Sr, Y, Bi) cuprates with ladder-type planes have been considered. On the basis of the structural studies of the samples grown by floating-zone and flux methods, it was concluded that the phase (M2Cu2O3)(Cu1+δO2+γ), described as the m/n = 1/1 member, with Cu-deficient Cu—O ribbons in the series (M2Cu2O3)m(CuO2)n can be treated as an individual structural type intermediate between SrCu2O3 and incommensurate-type phases (M2Cu2O3)m(CuO2)n with m ≠ n. The deficiency of the Cu sites in CuO ribbons is a particular crystal-chemistry feature of this structural type, in addition to the geometrical feature (m = n). The structural type of the `Cu-deficient ladder' can transform into the incommensurate-type phases (M2Cu2O3)m(CuO2)n (m/n = 5/7, 7/10, 9/13 etc.) in the presence of free [CuO4]6− radicals in the melt. A realization of the (M2Cu2O3)m(CuO2)n phase with a particular m/n value is caused by the type of M cation. On the basis of recent data, the role of trivalent ions in the chemical composition of the (M2Cu2O3)m(CuO2)n-type compounds was also analyzed. The occurrence of the superconductivity in (Sr, Ca)CuO2 samples is discussed by analogy with cuprates of the infinite-layer structure.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0108767399014889
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  • 6
    Electronic Resource
    Electronic Resource
    4-(4-Ethoxyphenylamino)-2-oxo-1,2-dihydroquinoline (2001)
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 57 (2001), S. o721-o722 
    Details
    ISSN: 1600-5368
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The reaction product of 4-chloro-2-oxo-1,2-dihydroquinoline-3-carboxylic acid with p-phenetidine is 4-(4-ethoxyphenylamino)-2-oxo-1,2-dihydroquinoline, C17H16N2O2. The molecules form centrosymmetric hydrogen-bonded dimers.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S160053680101100X
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  • 7
    Electronic Resource
    Electronic Resource
    Double monochromator with three pairs of crystals for a SANS machine: Monte Carlo simulation studies (2000)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 33 (2000), S. 118-125 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Small-angle neutron scattering (SANS) diffraction experiments involve scattering of a monochromatic beam of neutrons and measuring the angular distribution of the scattered neutrons. Unlike conventional diffraction experiments, the scattering angles involved in a SANS experiment are small. In view of the small angles involved, the uncertainties in the angles are usually quite large (∼10%) and thus one uses a comparable wavelength resolution (Δλ/λ) for the incident neutrons to optimize the intensity and the resolution. That is, while conventional diffractometers use Δλ/λ ∼ 2%, SANS machines require Δλ/λ ∼ 10%. This paper presents the results of Monte Carlo simulations of a double-crystal monochromator system in which the wavelength resolution is spoiled by replacing the individual crystals of the double monochromator by three slightly misaligned pairs of crystals. It is seen that for a misalignment of 1° and a mosaic spread of 0.8° for all the crystals, three wavelengths selected by monochromatization are well resolved, with a width of 0.05 Å around each wavelength, thus giving a total wavelength spread of about 5%. Based on the above, a monochromator system has been built and tested. The measured wavelength distribution is in reasonable agreement with the calculated one.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S002188989901417X
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  • 8
    Electronic Resource
    Electronic Resource
    Structure of new porous compounds after annealing in vacuum (2001)
    Chester : International Union of Crystallography (IUCr)
    Journal of synchrotron radiation 8 (2001), S. 758-760 
    Details
    ISSN: 1600-5775
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Dehydration process in recently synthesized porous inorganic salts formed by large cluster anions [Re6X8(CN)6]4- (X= S, Se), transition metal cations and water molecules has been investigated. Desolvation process of the complex Co(DMF)6[Mo6Br8(NCS)6], where DMF - dimethylformamide, has been studied. CoK, MoK and ReL3 XAFS measurements of these new complicated compounds before and after annealing in vacuum at temperature up to 250°C were performed. Changes of electronic and spatial structure of these compounds under the heating process have been established and adequate structural models of the amorphous compounds obtained are suggested and discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0909049501000176
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  • 9
    Electronic Resource
    Electronic Resource
    EELFS study of the cementite local atomic structure (2001)
    Chester : International Union of Crystallography (IUCr)
    Journal of synchrotron radiation 8 (2001), S. 413-415 
    Details
    ISSN: 1600-5775
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The changes in the nearest - neighbour surroundings of carbon atoms in the cementite Fe3C lattice due to the heat treatment are analysed by the Extended Energy Loss Fine Structure (EELFS) method. To study the local atomic structure of the carbon steel U15 after different heat treatment regimes the electron energy - loss spectra above the C K edge and Fe L2,3 edge were measured. The measured experimental EELFS spectra were treated by the standard for the Extended X - ray Absorption Fine Structure method procedure using Fourier transformation to obtain the parameters of the nearest - neighbour atomic surroundings. Qualitatively the assumption was made that the number of the iron atoms in the carbon atom nearest - neighbour surroundings changes due to the heat treatment, the evidence of which was the change in the ratio of the first two feature intensities of the atomic radial distribution function. This assumption is consistent well with the previous Mössbauer data.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0909049500017258
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  • 10
    Electronic Resource
    Electronic Resource
    The role of the electron inelastic scattering processes in EELFS spectra (2001)
    Chester : International Union of Crystallography (IUCr)
    Journal of synchrotron radiation 8 (2001), S. 252-254 
    Details
    ISSN: 1600-5775
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The pseudopotential model is used for the evaluation of the core level ionisation intensities (by the electron impact). The central atom effective phase shift is calculated for K EELFS spectra in this framework. The Si K EELFS spectra were calculated and compared with the experimental data. The comparison of experimental and calculated results is performed on the base of the electron dispersion law which takes into account electron-plasmon interaction.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0909049500019245
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