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
X-ray structure determination at low resolution
TL;DR: Refinement is meaningful even at 4 Å or lower, but with present methodologies it should start from high-resolution crystal structures whenever possible.
Journal ArticleDOI
Structure of the Yersinia pestis type III secretion chaperone SycH in complex with a stable fragment of YscM2.
TL;DR: The structure of a complex between SycH and a stable fragment of YscM2 that was designed on the basis of limited proteolysis experiments is presented and is very similar to the structures of other homodimeric secretion chaperones that have been determined to date.
Journal ArticleDOI
Structure of octreotide, a somatostatin analogue.
Ehmke Pohl,Andreas Heine,G. M. Sheldrick,Z. Dauter,Keith S. Wilson,Jörg Kallen,W. Huber,P. J. Pfäffli +7 more
TL;DR: The structure was solved by Patterson interpretation, locating the three disulfide bridges, followed by tangent phase expansion and E-Fourier recycling, and the anisotropic refinement against all F(2) data between 1.04 and 10.0 A resolved by blocked restrained full-matrix least-squares techniques.
Journal ArticleDOI
Structural basis of the anionic interface preference and kcat* activation of pancreatic phospholipase A2.
Bao-Zhu Yu,MJ Poi,Udupi A. Ramagopal,R Jain,Suryanarayanarao Ramakumar,OG Berg,Tsai,Kanagaraj Sekar,M.K. Jain +8 more
TL;DR: The results show that lysine-to-methionine substitution induces a structural change that promotes the binding of PLA2 to the interface as well as the substrate binding to the enzyme at the interface.
Journal ArticleDOI
Avoidable errors in deposited macromolecular structures: an impediment to efficient data mining
Zbigniew Dauter,Alexander Wlodawer,Wladek Minor,Mariusz Jaskolski,Bernhard Rupp,Bernhard Rupp +5 more
TL;DR: The dual role of the Protein Data Bank as a repository of all macromolecular structures and as the major source of structural metadata for further analysis is discussed and suggestions are made on how to identify models that contain errors and could potentially degrade the quality of meta analyses.