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
Crystallization of a 45 kDa peroxygenase/peroxidase from the mushroom Agrocybe aegerita and structure determination by SAD utilizing only the haem iron
Klaus Piontek,René Ullrich,Christiane Liers,Kay Diederichs,Dietmar A. Plattner,Martin Hofrichter +5 more
TL;DR: The major form of a highly glycosylated peroxygenase was produced from Agrocybe aegerita culture media, purified to apparent SDS homogeneity and crystallized under three different pH conditions, and one crystal form containing two molecules per asymmetric unit was solved.
Journal ArticleDOI
Molecular replacement by evolutionary search
TL;DR: A molecular-replacement procedure that uses an evolutionary algorithm to simultaneously optimize the orientation and position of a search model in a unit cell is developed and its dependence on search model quality and choice of target function is examined.
Journal ArticleDOI
Simulated-annealing real-space refinement as a tool in model building.
TL;DR: The novel feature of the RSRef2000 software is the combination of simulated-annealing optimization with local real-space refinement, allowing several local minima to be explored quickly and automatically within the context of interactive model building.
Journal ArticleDOI
Rietveld texture analysis of Dabie Shan eclogite from TOF neutron diffraction spectra
TL;DR: In this paper, the texture analysis was performed both with the Williams-Imhof-Matthies-Vinel (WIMV) method and the harmonic method, implemented in the program package MAUD.
Journal ArticleDOI
High-throughput sample handling and data collection at synchrotrons: embedding the ESRF into the high-throughput gene-to-structure pipeline
Antonia Beteva,Florent Cipriani,Stephen Cusack,Solange Delagenière,José Gabadinho,Elspeth Gordon,Matias Guijarro,David R. Hall,Sine Larsen,L. Launer,C.B. Lavault,Gordon A. Leonard,Trevor Mairs,Andrew A. McCarthy,J. E. McCarthy,Jens Meyer,Edward P. Mitchell,Stephanie Monaco,Didier Nurizzo,Petra Pernot,R. Pieritz,R.G.B. Ravelli,Vicente Rey,William Shepard,Darren Spruce,David I. Stuart,Olof Svensson,Pascal Theveneau,X. Thibault,Johan P. Turkenburg,Martin A. Walsh,Sean McSweeney +31 more
TL;DR: An automatic data-collection system has been implemented and installed on seven insertion-device beamlines and a bending-magnet beamline at the ESRF as part of the SPINE (Structural Proteomics In Europe) development of an automated structure-determination pipeline.