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  • 1
    ISSN: 1399-0047
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The α-toxin of Clostridium perfringens is the major virulence determinant for gas gangrene in man. The gene encoding the α-toxin has been cloned into E. coli from two strains of the bacterium (NCTC8237 and CER89L43) and subsequently purified to homogeneity. The two strains of α-toxin differ by five amino acids, resulting in the toxin from NCTC8237 being sensitive to chymotrypsin digestion while that from CER89L43 is resistant. The α-toxin from each of these strains has been crystallized in two different forms by the hanging-drop vapour-diffusion method at 293 K. CER89L43 form I crystals belong to space group R32 and have two molecules in the crystallographic asymmetric unit and a unit cell with a = b = 151.4, c = 195.5 Å, α = β = 90, γ = 120°. The crystals diffracted to dmin = 1.90 Å. The characteristics of the NCTC8237 form I crystals have already been reported. The form II crystals from both strains belong to space group C2221 with one molecule in the crystallographic asymmetric unit and, for strain CER89L43, have cell dimensions a = 61.05, b = 177.50, c = 79.05 Å, α = β = γ = 90°, while for strain NCTC8237 the cell dimensions are a = 60.50, b = 175.70, c = 80.20 Å, α = β = γ = 90°. The crystals diffracted to maximum resolutions of 1.85 and 2.1 Å for the CER89L43 and the NCTC8237 strains, respectively.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 45 (1989), S. 851-861 
    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
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  • 3
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 26 (1970), S. 701-701 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Type of Medium: Electronic Resource
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  • 4
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 37 (1981), S. 446-446 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Type of Medium: Electronic Resource
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  • 5
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 43 (1987), S. 698-702 
    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
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  • 6
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 31 (1975), S. 877-878 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Type of Medium: Electronic Resource
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  • 7
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 39 (1983), S. 196-199 
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: A method of combining interactive molecular graphics with restrained least-squares refinement is described. This enables a researcher using the interactive computer graphics terminal to weight the shifts applied to the individual atoms in following cycles of refinement according to the confidence in their positions. The weights are incorporated into the least-squares procedure using the Marquardt factor which was originally introduced to handle the ill-conditioned case [Moss & Morffew (1982). Comput. Chem. 6, 1-3; Marquardt (1963). SIAM J. Appl. Math. 11, 431-441]. The described refinement strategy has been implemented at Birkbeck College, London, and, using avian pancreatic polypeptide (APP) as test data, some refinements have been carried out. In order to compare the results of these refinements, histograms have been drawn that show the distribution of distances between the corresponding atoms in the different models. These histograms show that the model is improved by including the 'confidence' weighting. An improvement of 7.5% was achieved in the mean distance between the corresponding atoms in the fully refined model and a model resulting from four cycles of restrained least squares. When the 'confidence' weighting was included this improvement rose to 14-0%.
    Type of Medium: Electronic Resource
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  • 8
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 41 (1985), S. 470-475 
    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
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  • 9
    Electronic Resource
    Electronic Resource
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 49 (1993), S. 223-233 
    ISSN: 1399-0047
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The molecular structure of calf γB-crystallin (previously called γII), a lens-specific protein, has been refined to a crystallographic R factor of 18.1% for all reflection data, between 8.0 and 1.47 Å, 25 959 hkl measured at 293 (1) K. 230 water molecules have been defined by difference Fourier techniques and included in a restrained least-squares refinement. Difference Fourier maps clearly indicated the presence of multiple sites for the sulfur atoms of Cys 18 and Cys 22 which were therefore given coupled second-site occupancies during the refinement. The sulfur atom in the major position of Cys 22 is in the reduced state. Either of the Cys 18 sites can form a high-energy disulfide bridge with the minor position of Cys 22. The position of the carboxy terminus and many other surface side chains have been further defined including the RGD signal peptide. The hydration of the backbone and the interdomain region has been analysed. 27 water molecules make extensive contacts to a single protein molecule and thus contribute to its stability.
    Type of Medium: Electronic Resource
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  • 10
    Electronic Resource
    Electronic Resource
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 41 (1985), S. 426-433 
    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.
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