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60 citations found for Richardson, J
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The PHENIX software for macromolecular structure determination is described.
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Application of phenix.model_vs_data to the contents of the Protein Data Bank shows that the vast majority of deposited structures can be automatically analyzed to reproduce the reported quality statistics. However, the small fraction of structures that elude automated re-analysis highlight areas where new software developments can help retain valuable information for future analysis.
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In this paper, the variation of the values of dihedral angles in proteins is divided into two categories by analyzing distributions in a database of structures determined at a resolution of 1.8 Å or better.
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MolProbity structure validation will diagnose most local errors in macromolecular crystal structures and help to guide their correction.
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The crystal structure of the hypothetical protein PF0899 from P. furiosus has been determined to 1.85 Å resolution.
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The foundations and current features of a widely used graphical user interface for macromolecular crystallography are described.
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The solvent-picking procedure in phenix.refine has been extended and combined with Phaser anomalous substructure completion and analysis of coordination geometry to identify and place elemental ions.
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The title compound, [TiCl(C5H5)2(CH3O)], is a `bent metallocene' structural type typically found in Cp2MXY complexes. The Ti-O-C bond angle of 141.4 (3)° is significantly greater than the corresponding angle in the ethoxy analog, resulting in a shortened O-Ti bond and indicating a greater
-character in the O-Ti bond of the title compound.
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The title compound, [Ru(CHO2)(C10H8N2)(C15H11N3)(CO)]PF6 or cis-[Ru(bpy)(η2-tpy)(CO)(COOH)]PF6 (where bpy is 2,2′-bipyridyl and tpy is 2,2′:6′,2′′-terpyridyl), has distorted octahedral geometry about the Ru atom, a bidentate terpyridyl ligand and a fully chelated bipyridyl ligand. The terminal carbonyl and carboxyl groups are cis. The Ru—C—O angle (terminal carbonyl) is distorted from linearity [173.7 (4)°] by the pendant pyridyl group of the N,N′-bound tpy ligand, which is hydrogen bonded to the hydroxyl proton of the carboxyl group.
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The title compound, [Ti(C5H5)2(CHO2)2], has a `bent metallocene' structural type typically found for Cp2MXY complexes. The Ti-O-C bond angles are larger than in related titanocene alkoxy complexes, suggesting enhanced π-character in the Ti-O bonds of the title compound; however, the Ti-O bond lengths are longer than those in related alkoxy compounds.
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The title compound {systematic name: tricarbonyl-1κC, 2κ2C-μ-formato(2-)-1κC: 2κ2CO,O'-nitrosyl-1κN-[1(η5)-pentamethylcyclopentadienyl]bis(triphenylphosphine)-2κ2P-dirhenium}, [Re2(CO2)(NO)(C10H15)(C18H15P)2(CO)3], has a carbon dioxide ligand bridged between two octahedral rhenium centers. The presence of two triphenylphosphine ligands, which are trans to one another on Re(2), alters the orientation of the bridging CO2 ligand relative to ligands bound to Re(1) in this compound as compared with the analog having a single triphenylphosphine ligand on Re(2).
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The convergent-beam method for time-of-flight neutron crystallography using capillary optics can give expected integrated intensity gains of ∼100 for a Bragg peak for samples as small as the focal spot (∼100 µm). The diffracted beam intensities have expected gains greater than 500 for powder samples of similar dimensions.