Citations
More filters
Journal ArticleDOI
Iterative-build OMIT maps: map improvement by iterative model building and refinement without model bias.
Thomas C. Terwilliger,Ralf W. Grosse-Kunstleve,Pavel V. Afonine,Nigel W. Moriarty,Paul D. Adams,Randy J. Read,Peter H. Zwart,Li-Wei Hung +7 more
TL;DR: An OMIT procedure is presented that has the benefits of iterative model building density modification and refinement yet is essentially unbiased by the atomic model that is built.
Journal ArticleDOI
Quantitative analysis of intermolecular interactions in orthorhombic rubrene
Venkatesha R. Hathwar,Mattia Sist,Mads R. V. Jørgensen,Aref Mamakhel,Xiaoping Wang,Christina Hoffmann,Kunihisa Sugimoto,Jacob Overgaard,Bo B. Iversen +8 more
TL;DR: A combination of single-crystal X-ray and neutron diffraction experiments are used to determine the electron density distribution in orthorhombic rubrene and clearly demonstrate the presence of π⋯π stacking interactions in the crystalline state.
Journal ArticleDOI
The structure of the C-terminal actin-binding domain of talin.
Alexandre R. Gingras,Neil Bate,Benjamin T. Goult,Larnele Hazelwood,Ilona Canestrelli,J. Günter Grossmann,HongJun Liu,Nicholas S M Putz,Gordon C. K. Roberts,Niels Volkmann,Dorit Hanein,Igor L. Barsukov,David R. Critchley +12 more
TL;DR: In this article, the structure of the C-terminal actin binding domain of talin has been reported, which is a five-helix bundle linked to a Cterminal helix responsible for dimerisation.
Journal ArticleDOI
Parametric Rietveld refinement
TL;DR: The use of ‘parametric Rietveld refinement’ to extract information from large numbers of powder diffraction patterns using a single evolving structural model is described.
Journal ArticleDOI
Fitting molecular fragments into electron density
TL;DR: A number of techniques for the location of small and medium-sized model fragments in experimentally phased electron-density maps are explored and the application of one of these techniques to automated model building is discussed.
References
More filters
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.
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.