Citations
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BioSAXS Sample Changer: a robotic sample changer for rapid and reliable high‐throughput X‐ray solution scattering experiments
Adam Round,Franck Felisaz,Lukas Fodinger,Alexandre Gobbo,Julien Huet,Cyril Villard,Clement E. Blanchet,Petra Pernot,Sean McSweeney,Manfred Roessle,Dmitri I. Svergun,Florent Cipriani +11 more
TL;DR: A robotic sample changer for solution X-ray scattering experiments optimized for speed and to use the minimum amount of material has been developed and is now in routine use at three high-brilliance European synchrotron sites.
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A redox-active luminescent ytterbium based single molecule magnet
Fabrice Pointillart,Boris Le Guennic,Stéphane Golhen,Olivier Cador,Olivier Maury,Lahcène Ouahab +5 more
TL;DR: A redox active dinuclear complex displays single molecule magnet behaviour with M(J) = ±7/2 ground state demonstrating the correlation between magnetic and optical properties.
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Oversampling smoothness: an effective algorithm for phase retrieval of noisy diffraction intensities
TL;DR: Both numerical simulations with Poisson noise and experimental data from a biological cell indicate that OSS consistently outperforms the HIO, ER-HIO and noise robust (NR)-HIO algorithms at all noise levels in terms of accuracy and consistency of the reconstructions.
Journal ArticleDOI
Why don't we find more polymorphs?
TL;DR: Crystal structure prediction studies are not limited to being a search for the most thermodynamically stable crystal structure, but play a valuable role in understanding polymorphism, as shown by interdisciplinary studies where the crystal energy landscape has been explored experimentally and computationally.
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Structure prediction of ordered and disordered multiple octahedral cation perovskites using SPuDS.
TL;DR: Comparison with reported crystal structures shows that SPuDS is quite accurate at predicting distortions driven by octahedral tilting, and unit-cell pseudosymmetry in Sr- and Ca-containing double perovskites is examined.
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.