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
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.
Journal ArticleDOI
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.
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Multipole analysis of X-ray diffraction data on BeO
TL;DR: In this article, X-ray diffraction intensities were measured from a BeO single crystal with wurtzite structure specially treated to reduce the extinction effects, and preliminary least squares refinement yielded experimental structure factors on an absolute scale, corrected for extinction and anomalous dispersion, and a reference model Be 2+ O 2− with the position parameter z = 0.3778 (4) and anisotropic Debye-Waller factors corresponding to atomic mean-square displacements with spherical average ⟨u 2 ⟩= 0.0045 (3
Journal ArticleDOI
Crystal structure of narbonin at 1.8 Å resolution
TL;DR: The narbonin structure was initially traced with only 17% amino-acid sequence information and preliminarily refined to a crystallographic R-factor of 16.5%.
Journal ArticleDOI
Small-angle neutron scattering correlation functions of bulk magnetic materials
Denis Mettus,Andreas Michels +1 more
TL;DR: On the basis of the continuum theory of micromagnetics, the correlation function of the spin-misalignment small-angle neutron scattering cross section of bulk ferromagnets is computed and discussed.