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
The application of direct methods and Patterson interpretation to high-resolution native protein data.
TL;DR: Results indicate that when a few 'heavier' atoms are present, it may prove possible in favorable cases to solve the phase problem from a single native data set collected to 'atomic resolution', and emphasize the benefits of collecting protein data to the highest possible resolution.
Journal ArticleDOI
Versatile in situ powder X-ray diffraction cells for solid–gas investigations
Torben R. Jensen,Thomas K. Nielsen,Yaroslav Filinchuk,Jens-Erik Jørgensen,Yngve Cerenius,Evan Gray,Colin J. Webb +6 more
TL;DR: Two multipurpose sample cells of quartz (SiO2) or sapphire (Al2O3) capillaries, developed for the study of solid–gas reactions in dosing or flow mode, are presented.
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ANODE: anomalous and heavy-atom density calculation
Andrea Thorn,George M. Sheldrick +1 more
TL;DR: The program ANODE determines anomalous (or heavy-atom) densities by reversing the usual procedure for experimental phase determination, adding a phase shift to the heavy- atom phases to obtain a starting value for the native protein phase.
Journal ArticleDOI
Snapshots of ligand entry, malleable binding and induced helical movement in P-glycoprotein.
Paul Szewczyk,Houchao Tao,Aaron P. McGrath,Mark Villaluz,Steven D. Rees,Sung Chang Lee,Rupak Doshi,Ina L. Urbatsch,Qinghai Zhang,Geoffrey Chang +9 more
TL;DR: Co-crystal structures of P-glycoprotein with a series of engineered ligands reveal multiple ligand-binding modes, a ligand -binding site on the outer surface of the transporter and a conformational change that may couple to ATP hydrolysis.
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Dithiocarbamates: a new class of carbonic anhydrase inhibitors. Crystallographic and kinetic investigations
Fabrizio Carta,Mayank Aggarwal,Alfonso Maresca,Andrea Scozzafava,Robert McKenna,Claudiu T. Supuran +5 more
TL;DR: A new class of potent CA inhibitors which bind the zinc ion are reported: the dithiocarbamates (DTCs), which coordinate to the zinc ions from the enzyme active site in monodentate manner and establish many favorable interactions with amino acid residues nearby.