Citations
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Journal ArticleDOI
A short history of SHELX
TL;DR: This paper could serve as a general literature citation when one or more of the open-source SH ELX programs (and the Bruker AXS version SHELXTL) are employed in the course of a crystal-structure determination.
Journal ArticleDOI
The Protein Data Bank
Helen M. Berman,John D. Westbrook,Zukang Feng,Gary L. Gilliland,Talapady N. Bhat,Helge Weissig,Ilya N. Shindyalov,Philip E. Bourne +7 more
TL;DR: The goals of the PDB are described, the systems in place for data deposition and access, how to obtain further information and plans for the future development of the resource are described.
Journal ArticleDOI
Crystal structure refinement with SHELXL
TL;DR: New features added to the refinement program SHELXL since 2008 are described and explained.
Journal ArticleDOI
Coot: model-building tools for molecular graphics.
Paul Emsley,Kevin Cowtan +1 more
TL;DR: CCP4mg is a project that aims to provide a general-purpose tool for structural biologists, providing tools for X-ray structure solution, structure comparison and analysis, and publication-quality graphics.
Journal ArticleDOI
PHENIX: a comprehensive Python-based system for macromolecular structure solution
Paul D. Adams,Paul D. Adams,Pavel V. Afonine,Gábor Bunkóczi,Vincent B. Chen,Ian W. Davis,Nathaniel Echols,Jeffrey J. Headd,Li-Wei Hung,Gary J. Kapral,Ralf W. Grosse-Kunstleve,Airlie J. McCoy,Nigel W. Moriarty,Robert D. Oeffner,Randy J. Read,David S. Richardson,Jane S. Richardson,Thomas C. Terwilliger,Peter H. Zwart +18 more
TL;DR: The PHENIX software for macromolecular structure determination is described and its uses and benefits are described.
References
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Journal ArticleDOI
Detection of ligand binding hot spots on protein surfaces via fragment-based methods: application to DJ-1 and glucocerebrosidase
Melissa R. Landon,Raquel L. Lieberman,Quyen Q. Hoang,Shulin Ju,Jose M. M. Caaveiro,Jose M. M. Caaveiro,Susan D. Orwig,Dima Kozakov,Ryan Brenke,Gwo-Yu Chuang,Dmitry Beglov,Sandor Vajda,Gregory A. Petsko,Dagmar Ringe +13 more
TL;DR: Comparison of data derived via MSCS and FTMap shows that FTMap, a computational method for the identification of fragment binding hot spots, is an accurate and robust alternative to the performance of expensive and difficult crystallographic experiments.
Journal ArticleDOI
ElaC Encodes a Novel Binuclear Zinc Phosphodiesterase
TL;DR: Analysis of the primary sequence indicates homology to an arylsulfatase and predicts a metallo-β-lactamase fold, and these results identify the currently unassigned gene product ElaC to be a novel binuclear zinc phosphodiesterase.
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Structure determination of minute virus of mice.
Antonio L. Llamas-Saiz,Mavis Agbandje-McKenna,William R. Wikoff,J. Bratton,Peter Tattersall,Michael G. Rossmann +5 more
TL;DR: The known canine parvovirus (CPV) structure was used as a phasing model to initiate real-space electron-density averaging phase improvement and clearly showed the amino-acid differences between MVM and CPV, although the final overall correlation coefficient was only 0.63.
Journal ArticleDOI
Identification and functional characterization of human soluble epoxide hydrolase genetic polymorphisms.
TL;DR: Allelic forms of human sEH, with markedly different enzymatic profiles, may have important physiological implications with respect to the disposition of epoxides formed from the oxidation of fatty acids, such as arachidonic acid-derived intermediates, as well in the regulation of toxicity due to xenobiotic epoxide exposures.
Journal ArticleDOI
Robust structural analysis of native biological macromolecules from multi-crystal anomalous diffraction data
TL;DR: In this article, robust procedures for enhancing the signal to noise in measurements of anomalous diffraction by combining data collected from several crystals at a lower than usual X-ray energy are described.