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
Small-angle-scattering-data treatment by the regularization method
TL;DR: The application of Tikhonov's regularization method for the solution of ill-posed problems in small-angle-scattering-data treatment is considered in this article, where simple regularization algorithms are proposed for solving convolution equations in data desmearing (slitwidth and polychromaticity problems) as well as for polydispersity problems.
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Recent experiments on a small-angle/wide-angle X-ray scattering beam line at the ESRF
Wim Bras,Igor P. Dolbnya,Dirk Detollenaere,R. van Tol,M. Malfois,G.N. Greaves,Anthony J. Ryan,Ellen L. Heeley +7 more
TL;DR: In this paper, a combined small-angle/wide-angle X-ray scattering (SAXS/WAXS) beam line at the European Synchrotron Radiation Source (ESRF) is presented.
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ARPGE: a computer program to automatically reconstruct the parent grains from electron backscatter diffraction data
TL;DR: A computer program has been written to reconstruct the parent grains from EBSD data of phase transition materials to help improve the quality of EBSD-based materials used in electronics engineering.
Journal ArticleDOI
The Potent Oxidant Anticancer Activity of Organoiridium Catalysts
Zhe Liu,Isolda Romero-Canelón,Bushra Qamar,Jessica M. Hearn,Abraha Habtemariam,Nicolas P. E. Barry,Ana M. Pizarro,Guy J. Clarkson,Peter J. Sadler +8 more
TL;DR: The unprecedented ability of these iridium complexes to generate H2O2 by catalytic hydride transfer from the coenzyme NADH to oxygen is demonstrated and such organoiridium complexes are promising as a new generation of anticancer drugs for effective oxidant therapy.
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An automated system to mount cryo-cooled protein crystals on a synchrotron beamline, using compact sample cassettes and a small-scale robot
TL;DR: An automated system for mounting and dismounting pre-frozen crystals has been implemented at the Stanford Synchrotron Radiation Laboratory, based on a small industrial robot and compact cylindrical cassettes.