Citations
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Processing of X-ray snapshots from crystals in random orientations.
TL;DR: A new method for the treatment of partial reflections from X-ray snapshots is implemented in the program package nXDS, which yields intensity data of almost the same quality as those obtained by the classical rotation method.
Journal ArticleDOI
Generalized X-ray and neutron crystallographic analysis: more accurate and complete structures for biological macromolecules
TL;DR: X-ray and neutron crystallographic data have been combined in a joint structure-refinement procedure that has been developed using recent advances in modern computational methodologies, including cross-validated maximum-likelihood target functions with gradient-based optimization and simulated annealing.
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New paradigm for macromolecular crystallography experiments at SSRL: automated crystal screening and remote data collection
S. Michael Soltis,Aina E. Cohen,Ashley M. Deacon,Thomas Eriksson,Ana Gonzalez,S.E. McPhillips,Hsui Chui,Pete W. Dunten,Michael Hollenbeck,Irimpan I. Mathews,Mitch Miller,Penjit Moorhead,R. Paul Phizackerley,Clyde A. Smith,J. Song,Henry van dem Bedem,Paul J. Ellis,Peter Kuhn,Timothy M. McPhillips,Nicholas K. Sauter,K. Sharp,Irina Tsyba,Guenter Wolf +22 more
TL;DR: Through the combination of robust mechanized experimental hardware and a flexible control system with an intuitive user interface, SSRL researchers have screened over 200 000 biological crystals for diffraction quality in an automated fashion.
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Crystallographic data processing for free-electron laser sources
Thomas A. White,Anton Barty,Francesco Stellato,James M. Holton,James M. Holton,Richard A. Kirian,Nadia A. Zatsepin,Henry N. Chapman +7 more
TL;DR: A processing pipeline for diffraction data acquired using the ‘serial crystallography’ methodology with a free-electron laser source is described with reference to the crystallographic analysis suite CrystFEL and the pre-processing program Cheetah.
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On the fitting of model electron densities into EM reconstructions: a reciprocal-space formulation
TL;DR: A fast method for fitting model electron densities into EM reconstructions is presented, inspired by the molecular-replacement technique, which enables the selection of large volumes of the EM maps, thus avoiding the bias introduced when defining the boundaries of the target density.
References
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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.
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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.
Journal ArticleDOI
Phaser crystallographic software
Airlie J. McCoy,Ralf W. Grosse-Kunstleve,Paul D. Adams,Martyn Winn,Laurent C. Storoni,Randy J. Read +5 more
TL;DR: A description is given of Phaser-2.1: software for phasing macromolecular crystal structures by molecular replacement and single-wavelength anomalous dispersion phasing.