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146 citations found for Cohen,
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The 65 kDa heat-shock protein (Cpn60-2) from M. tuberculosis has been crystallized and its preliminary crystallographic characterization is reported.
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This article reviews the infrastructure of software that has been developed under the SPINE initiative for high-throughput protein-structure analysis covering target selection and prototype LIMS for protein production through to structure annotation, with contributions to the management of a large-scale crystallization set-up and structure determination.
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s part of the molecular recognition studies on auxins, a series of indole-3-acetic acids fluorinated at the phenyl ring positions 4, 5, 6 and 7 has been examined. Structural studies based on X-ray structure analysis, computational chemistry methods and some physico-chemical properties are presented and correlated with bioassays performed on the Avena and Pisum sativum.
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The title compounds, C11H10Cl2N2O4, are constitutional isomers which exhibit similar molecular geometry. The configuration about the N=C bond is E in both molecules. The same packing pattern was found in both structures. Hydrogen-bonded dimers, formed around the inversion centres via O-H
O interactions of carboxyl groups are connected into infinite chains. The intramolecular hydrogen bond N—H
Cl observed only in the 2,5-dichlorophenyl derivative contributes to the planarity of the molecule.
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The results of a workshop on the automation of protein crystal structure solution organized by the Structural Proteomics In Europe (SPINE) consortium are reported.
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Absolute measurements of the diffuse intensity in a volume in reciprocal space have been made at six temperatures ranging from 2°C above Tc to 930°C. The Warren short-range order parameters were obtained after correcting for the intensity due to atomic displacements in a more complete manner than in earlier studies. As a result the short-range order parameters are considerably smaller than in these earlier investigations. The (previously disputed) specific heat anomalies in Cu3Au above Tc and the L12 phase have been shown to be associated with unusual changes in diffuse X-ray scattering vs temperature. From studies of the scattering distributions, computer simulation and pair potentials obtained with the Warren short-range order parameters, the anomaly at 600°C appears to be due to the disappearance of DO22-like fluctuations, whereas above 850°C, CuPt-like fluctuations develop. There are premonitory effects just above Tc; there is a large increase in the Debye-Waller factor, in the total intensity due to quadratic terms in atomic displacements, and an apparent change in the sign of average first-neighbor displacement. The long-range oscillations in the interatomic potentials determined from the diffuse-scattering data fit the Friedel potential only approximately. The electron-to-atom ratio in Cu3Au was found to be ~ 0.97, in agreement with results on Cu alloys by other methods.
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A high-density sample mount has been developed for efficient goniometer-based sample delivery at synchrotron and XFEL sources.
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The title compound forms a supramolecular dimeric entity via [O—H—O]− negative charge-assisted hydrogen bonds (–CAHB) following a reaction with benzyltrimethylammonium fluoride salt.
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The title compound, C28H16O8·Cs+CH3O−·2CH3CH2OH, was formed in the supramolecular reaction between a vasarene analogue and caesium fluoride, where the F− ion has been replaced by acetate.
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The title compound displays a `propeller-like' structure, with the mean planes of the two alloxan units almost normal with respect to the central aromatic ring and inclined to one another by 40.86 (7)°. This compound can be used as a model for possible binding to a solid phase for separation techniques of certain ion-pairs from aqueous solutions.
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A description of the IPANEMA platform, a new European research platform devoted to ancient and historical materials at Synchrotron SOLEIL, is given.
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A single-stage computer procedure to calculate an electron density map suitable to detect errors in a tentative macromolecular model has been developed. In this procedure, an atom of the tentative model does not contribute to the phases used to calculate electron density values at or near its current position, that is within the region containing it and a neighborhood surrounding that region. In this way, the phases used to calculate electron density values within a region are not biased by the model atoms contained within that region or its neighborhood. The number of atoms which are omitted for a given region is maintained at a small fraction of the total structure so that the phases used to calculate electron density values may still be a good approximation to the phases of the complete structure. The procedure was used to improve the model of the Fab portion of the mouse galactan-binding immunoglobulin J539 (IgA2, κ), which contains 431 residues.
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The small-angle scattering pattern of spherical particles having an inner structure composed of two randomly dispersed phases is derived. It is given as a sum of two functions: the scattering from isotropic particles of average density and a contribution of the inner inhomogeneities described by a single characteristic length.
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As technology advances, the crystal volume that can be used to collect useful X-ray diffraction data decreases. The technologies available to detect and study growing crystals beyond the optical resolution limit and methods to successfully place the crystal into the X-ray beam are discussed.
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The crystallization of the complex between glycoprotein D (gD) from HSV-1 and the receptor HveA is decribed as well as the preparation of a selenomethionine-substituted gD in insect cells.
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