Citations
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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
The macromolecular crystallography beamline I911-3 at the MAX IV laboratory.
Thomas Ursby,Johan Unge,Roberto Appio,Derek T. Logan,Folmer Fredslund,Christer Svensson,Krister Larsson,Ana Labrador,Marjolein M. G. M. Thunnissen +8 more
TL;DR: The updated macromolecular crystallography beamline I911-3 at the MAX II storage ring is described.
Journal ArticleDOI
Aluminum complexes of the redox-active [ONO] pincer ligand
Géza Szigethy,Alan F. Heyduk +1 more
TL;DR: Structural, spectroscopic and preliminary magnetic measurements on 6-8 suggest ligand non-innocent redox behavior in these complexes.
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ISODEC: software for calculating diffraction elastic constants
TL;DR: In this article, a program is introduced that calculates diffraction elastic constants for the Reuss, modified Voigt, Hill, Kroner and inverse Kroner models for materials with preferred orientation.
Journal ArticleDOI
Integration of first-principles methods and crystallographic database searches for new ferroelectrics: Strategies and explorations
Joseph W. Bennett,Karin M. Rabe +1 more
TL;DR: In this article, the integration of first-principles methods with crystallographic database mining for the discovery and design of novel ferroelectric materials is discussed, drawing on the results and experience derived from exploratory investigations on three different systems.
Journal ArticleDOI
Synchrotron Bragg diffraction imaging characterization of synthetic diamond crystals for optical and electronic power device applications
Thu Nhi Tran Thi,J. Morse,Damien Caliste,B. Fernandez,David Eon,David Eon,Jürgen Härtwig,Jürgen Härtwig,C. Barbay,Christine Mer-Calfati,Nicolas Tranchant,Jean-Charles Arnault,T. A. Lafford,José Baruchel +13 more
TL;DR: Bragg diffraction imaging techniques are described, and their capabilities for studying the quality of diamond substrates and overgrown layers, and the surface damage caused by mechanical polishing, are illustrated by examples.