Citations
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Multiparametric scaling of diffraction intensities
TL;DR: The scaling model presented here includes: scale and temperature factor per batch of data; temperature factor as a continuous function of the radiation dose; absorption in the crystal; uneven exposure within a single diffraction image; and corrections for phenomena that depend on the diffraction peak position on the detector.
Journal ArticleDOI
The molecular replacement method
TL;DR: It is shown that the percentage of observed data and inaccuracy of the observed amplitudes available for phase extension are compensated by the extent of noncrystallographic redundancy and the fraction of crystal cell volume that may be flattened because it is outside the control of non Crystallographic symmetry.
Journal ArticleDOI
Implementation of molecular replacement in AMoRe
TL;DR: The most important features of AMoRe are the quality of the fast rotation and translation functions and the facility of multiple inputs to translation and rigid-body refinement functions, which allow for a fast multiple exploration of crystal configurations with a high level of automation.
Journal ArticleDOI
ATSAS 2.1, a program package for small‐angle scattering data analysis
TL;DR: The program package ATSAS 2.1 for small-angle X-ray and neutron scattering data analysis is presented and is primarily oriented towards the analysis of biological macromolecules, but could also be used for non-biological isotropic and partially ordered objects.
Journal ArticleDOI
Developments in the CCP4 molecular-graphics project
Liz Potterton,Stuart McNicholas,Eugene Krissinel,Jan Gruber,Kevin Cowtan,Paul Emsley,Garib N. Murshudov,Serge X. Cohen,Anastassis Perrakis,Martin E.M. Noble +9 more
TL;DR: CC4 mg is a program designed to meet needs for model building and analysis in a way that is closely integrated with the ongoing development of CCP4 as a program suite suitable for both low- and high-intervention computational structural biology.
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.
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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.