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
Automated matching of high‐ and low‐resolution structural models
TL;DR: A normalized spatial discrepancy (NSD) is introduced as a proximity measure between three-dimensional objects so as to provide a quantitative estimate of similarity between the objects.
Journal ArticleDOI
An introduction to data reduction: space-group determination, scaling and intensity statistics.
TL;DR: A summary of how to run the data-reduction programs in the CCP4 suite.
Journal ArticleDOI
Parallel tempering: Theory, applications, and new perspectives
TL;DR: A selected set of the many applications that have become possible with the introduction of parallel tempering are mentioned, and several promising avenues for future research are suggested.
Journal ArticleDOI
Data processing and analysis with the autoPROC toolbox
Clemens Vonrhein,C. Flensburg,P. Keller,Andrew J. Sharff,Oliver S. Smart,W. Paciorek,T.O. Womack,Gérard Bricogne +7 more
TL;DR: Typical topics and problems encountered during data processing of diffraction experiments are discussed and the tools provided in the autoPROC software are described.
Journal Article
Iterative model-building, structure refinement, and density modification with the PHENIX AutoBuild Wizard
TL;DR: The highly automated PHENIX AutoBuild wizard is described, which can be applied equally well to phases derived from isomorphous/anomalous and molecular-replacement methods.