Citations
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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
Four Polymorphs of Methyl Paraben: Structural Relationships and Relative Energy Differences
TL;DR: The lattice energies of the four methyl paraben structures have been calculated with a range of methods based on ab initio electronic calculations on either the crystal or single molecule shows that the differences in the induction energy of the different hydrogen-bonded chain geometries have a significant effect on relative lattices energies, but that conformational energy, repulsion, dispersion, and electrostatic also contribute.
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Protein crystal structure solution by fast incorporation of negatively and positively charged anomalous scatterers
TL;DR: The use of two different classes of compounds (monovalent and polyvalent cations) that can be successfully utilized in the quick cryosoaking procedure for the derivatization and phasing of protein crystals is described.
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A new on-axis multimode spectrometer for the macromolecular crystallography beamlines of the Swiss Light Source
Robin L. Owen,Arwen R. Pearson,Alke Meents,Pirmin Boehler,Vincent Thominet,Clemens Schulze-Briese +5 more
TL;DR: A new on-axis spectrometer being integrated into the macromolecular crystallography beamlines of the Swiss Light Source is presented.
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Structure of conkunitzin‐S1, a neurotoxin and Kunitz‐fold disulfide variant from cone snail
TL;DR: The crystal structure shows how subtle repacking of non-covalent interactions may compensate for disulfide bond loss in a naturally occurring two-disulfide variant, conkunitzin-S1, the first discovered member of a new conotoxin family.
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The solvent component of macromolecular crystals
Christian X. Weichenberger,Pavel V. Afonine,Katherine A. Kantardjieff,Bernhard Rupp,Bernhard Rupp +4 more
TL;DR: On average, the mother liquor or solvent and its constituents occupy about 50% of a macromolecular crystal.