Citations
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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.
Journal ArticleDOI
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.
Journal ArticleDOI
ARP/wARP and molecular replacement: the next generation
Serge X. Cohen,Marouane Ben Jelloul,Fei Long,Alexei A. Vagin,Puck Knipscheer,Joyce H.G. Lebbink,Titia K. Sixma,Victor S. Lamzin,Garib N. Murshudov,Anastassis Perrakis +9 more
TL;DR: A systematic test shows how ARP/wARP deals with automated model building for structures that have been solved by molecular replacement.
Journal ArticleDOI
Data-collection strategies.
TL;DR: The optimal strategy for collecting X-ray diffraction data from macromolecular crystals is discussed and the quality, or information content, of the recorded intensities of these measured reflections is discussed.
Journal ArticleDOI
Refinement of macromolecular structures against neutron data with SHELXL2013.
Tim Gruene,Hinrich W. Hahn,Anna V. Luebben,Flora Meilleur,Flora Meilleur,George M. Sheldrick +5 more
TL;DR: Improvements over the previous versions that facilitate the refinement of macromolecular structures against neutron data are included and a list of restraints for H-atom refinement is included.
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.
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.
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.