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
Connecting bulk symmetry and orbital polarization in strained RNiO 3 ultrathin films
I-Cheng Tung,I-Cheng Tung,Prasanna V. Balachandran,Jian Liu,Jian Liu,B. Gray,Evguenia Karapetrova,June Hyuk Lee,J. Chakhalian,Michael J. Bedzyk,James M. Rondinelli,John W. Freeland +11 more
TL;DR: In this paper, structural and electronic properties of LaNiO and NdNiO${}_{3}$ epitaxial thin films were examined from the viewpoint of bulk crystal symmetry and misfit strain.
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Crystal and magnetic structures of the oxyphosphates MFePO 5 (M = Fe, Co, Ni, Cu). Analysis of the magnetic ground state in terms of superexchange interactions
N. El Khayati,R. Cherkaoui El Moursli,Juan Rodríguez-Carvajal,Gilles André,N. Blanchard,Françoise Bourée,Gaston Collin,Thierry Roisnel +7 more
TL;DR: In this article, the authors studied the crystal and magnetic structures of the oxyphosphates MFePO5 (M: divalent transition metal) using neutron powder diffraction as a function of temperature.
Journal ArticleDOI
dSNAP : a computer program to cluster and classify Cambridge Structural Database searches
TL;DR: A computer program that automatically classifies and clusters structural fragments extracted from mining the Cambridge Structural Database is described and a set of visualization tools that enable the user to view and verify the proposed classification scheme, and further explore it in varying levels of detail.
Journal ArticleDOI
A model for calculating diffraction elastic constants
TL;DR: In this paper, a model called the inverse Kroner model is proposed to calculate the diffraction elastic constants from the elastic constants of a single crystal, which is related to the classic Kroner models.
Journal ArticleDOI
Low-Z polymer sample supports for fixed-target serial femtosecond X-ray crystallography
Geoffrey K. Feld,Geoffrey K. Feld,Michael Heymann,Michael Heymann,W. Henry Benner,T. Pardini,Ching-Ju Tsai,Sébastien Boutet,Matthew A. Coleman,Mark S. Hunter,Xiao-Dan Li,Marc Messerschmidt,Achini Opathalage,Bill Pedrini,Garth J. Williams,Garth J. Williams,Bryan A. Krantz,Seth Fraden,Stefan P. Hau-Riege,James E. Evans,Brent W. Segelke,Matthias Frank +21 more
TL;DR: The fixed-target approach to sample delivery involves depositing samples on a thin-film support and subsequent serial introduction via a translating stage as discussed by the authors, where the sample of interest must be serially replaced after each destructive pulse.