Citations
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Amino-borane oligomers bound to a Rh(I) metal fragment
TL;DR: The onward reactivity of the coordination complexes of previously observed intermediates shows that further dehydrogenation is not a simple intramolecular process.
Journal ArticleDOI
Tabulation of irreducible representations of the crystallographic space groups and their superspace extensions.
TL;DR: New tables of irreducible representations (IRs) are introduced for the 230 crystallographic space groups (SGs) in three-dimensional space, at both special and non-special k vectors, and for their extensions to (3 + d)-dimensional superspace (`superspace-extended SGs' or SSESGs).
Journal ArticleDOI
Macromolecular X-ray structure determination using weak, single-wavelength anomalous data
Gábor Bunkóczi,Airlie J. McCoy,Nathaniel Echols,Ralf W. Grosse-Kunstleve,Paul D. Adams,James M. Holton,Randy J. Read,Thomas C. Terwilliger +7 more
TL;DR: A likelihood-based method for determining the substructure of anomalously scattering atoms in macromolecular crystals that allows successful structure determination by single-wavelength anomalous diffraction X-ray analysis with weak anomalous signal is described.
Journal ArticleDOI
Synthesis, Crystal Structure, DFT Calculations and Hirshfeld Surface Analysis of 3-Chloro-2,6-Bis(4-Chlorophenyl)-3-Methylpiperidin-4-One
TL;DR: In this paper, the 3-chloro-2,6-bis (4-chlorophenyl)-3-methylpiperidin-4-one (CCMP) compound has been characterized by FT-IR, 1H-NMR, 13C-NMRI and single-crystal X-ray diffraction and the optimized geometric parameters and frequency values were theoretically calculated using DFT/B3LYP method with B3lyP/6-31+G(d,p) basis set.
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SAXS analysis of single- and multi-core iron oxide magnetic nanoparticles.
Wojciech Szczerba,Rocío Costo,Sabino Veintemillas-Verdaguer,María del Puerto Morales,Andreas F. Thünemann +4 more
TL;DR: Comprehensive characterization of the morphology of single-core and multi-core magnetic nanoparticle systems for future use as reference materials for magnetic properties was performed using a combination of small-angle X-ray scattering and static light scattering.
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.