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  • International Union of Crystallography (IUCr)  (7)
  • 1985-1989  (7)
  • 1
    Electronic Resource
    Electronic Resource
    The use of pseudosymmetry in the rotation function of γIVa-crystallin (1988)
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 44 (1988), S. 172-178 
    Details
    ISSN: 1600-5740
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0108768187010887
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  • 2
    Electronic Resource
    Electronic Resource
    RESTRAIN: restrained structure-factor least-squares refinement program for macromolecular structures (1989)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 22 (1989), S. 510-516 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: A complete description of the current version of RESTRAIN, a program primarily for the least-squares refinement of macromolecular structures, is presented. This description announces the version that will be released to the academic community. The additional features present in this version are described in detail. The program is compared with two other macromolecular refinement programs. Finally information about documentation and availability is presented.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889889004097
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  • 3
    Electronic Resource
    Electronic Resource
    Restrained structure-factor least-squares refinement of protein structures using a vector processing computer (1985)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 41 (1985), S. 426-433 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: A least-squares refinement program RESTRAIN has been developed, which is capable of refining macromolecular structures using structure amplitudes, phases from isomorphous replacement or anomalous scattering and pseudo-energy restraints. In addition to positional parameters and isotropic temperature factors, anisotropic mean-square displacements may be refined either as individual atomic U tensors or as TLS tensors applied to groups of atoms. Anharmonic effects may be handled by coupling together occupancies to enable the electron density of an atomic group to be distributed over more than one subsite. A novel way of restraining groups of atoms to be planar has been developed that does not require dummy atoms and does not restrain the plane to lie in its current orientation.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0108767385000915
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  • 4
    Electronic Resource
    Electronic Resource
    The relative mean-square displacement amplitudes of bonded atoms; evidence from X-ray crystallography, normal-mode analysis and molecular dynamics (1987)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 43 (1987), S. 698-702 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The relatively rigid nature of covalent bonds imposes limits on the difference between the mean-square displacements of the bonded atoms projected in the bond direction Δ(m.s.d.a.). Evidence from X-ray crystallography shows that for many small-molecule structures this difference is usually less than the mean-square vibration amplitude of the bond. In less well ordered structures, where libration is more significant, molecular-dynamics calculations suggest that Δ(m.s.d.a.) values may be much larger. A model of the kinematics of a librating bond is proposed and it is shown that a first-order approximation to Δ(m.s.d.a.) is dependent on both second and fourth curvilinear moments.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0108767387098702
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  • 5
    Electronic Resource
    Electronic Resource
    The symmetry of the rotation function (1985)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 41 (1985), S. 470-475 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The correlation of two Patterson functions whose relative orientation is expressed in Eulerian coordinates gives rise to the rotation function, which possesses space-group symmetry. If the z axis is the first and last axis of Eulerian rotation then the space group of the rotation function depends only on the parity of the Patterson symmetry axes parallel and perpendicular to z. Symmetry axes in other orientations do not produce space-group effects. Nine different cross-rotation space groups occur in 16 settings. Self-rotation gives rise to additional symmetry in the rotation function and results in a further four space groups. The symmetry of a rotation function parameterized in any other coordinate system may be studied by examining the symmetries of the functions occurring in the relevant rotation matrix.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0108767385001003
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  • 6
    Electronic Resource
    Electronic Resource
    Segmented anisotropic refinement of bovine ribonuclease A by the application of the rigid-body TLS model (1989)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 45 (1989), S. 851-861 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The anisotropic displacements of selected rigid groups in bovine ribonuclease A have been refined from X-ray diffraction data by the application of the rigid-body TLS model. The rigid groups chosen were the side chains of tyrosine, histidine and phenylalanine and the planar side chains of aspartic acid, glutamic acid, glutamine, asparagine and arginine. The method has also been applied to the co-crystallizing active-site sulfate anion. This has enabled the description of the motion of the above-mentioned side-chain atoms by anisotropic displacement ellipsoids from a 1.45 Å refinement. The hydrophobic side groups in the protein core show mainly translational motion, with mean-square librations of 20 deg2 which are similar to those found in some close-packed crystals of small organic molecules. Librational displacements are much more significant in the hydrophilic side groups where their magnitudes can be correlated with solvent accessibility. Large liberations of some solvent exposed side chains correspond with the breakdown of a simple TLS model and the existence of multiple orientations of the side groups. The TLS model has also been applied to the whole protein molecule and shows that the average motion is approximately isotropic with little librational character.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0108767389009177
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  • 7
    Electronic Resource
    Electronic Resource
    Comparison of two independently refined models of ribonuclease-A (1986)
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 42 (1986), S. 379-387 
    Details
    ISSN: 1600-5740
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0108768186098063
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