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
Structure determination and refinement of the Humicola insolens endoglucanase V at 1.5 A resolution.
Gideon J. Davies,Guy Dodson,Madeleine H. Moore,S.P. Tolley,Z. Dauter,Keith S. Wilson,Grethe Rasmussen,Martin Schülein +7 more
TL;DR: The structure of the catalytic core of the endoglucanase V (EGV) from Humicola insolens has been determined by the method of multiple isomorphous replacement at 1.5 A resolution as discussed by the authors.
Journal ArticleDOI
Structure of sulfamidase provides insight into the molecular pathology of mucopolysaccharidosis IIIA.
Navdeep S. Sidhu,Kathrin Schreiber,Kevin Pröpper,Stefan Becker,Isabel Usón,Isabel Usón,George M. Sheldrick,Jutta Gärtner,Ralph Krätzner,Robert Steinfeld +9 more
TL;DR: The first structure of this enzyme is presented, which provides insight into the molecular basis of disease-causing mutations, and the enzymatic mechanism is proposed.
Journal ArticleDOI
Robodiff: Combining a Sample Changer and Goniometer for Highly Automated Macromolecular Crystallography Experiments.
Didier Nurizzo,Matthew W. Bowler,Hugo Caserotto,Fabien Dobias,Thierry Giraud,John Surr,Nicolas Guichard,Gergely Papp,Matias Guijarro,Christoph Mueller-Dieckmann,David Flot,Sean McSweeney,Florent Cipriani,Pascal Theveneau,Gordon A. Leonard +14 more
TL;DR: An industrial six-axis robot has been combined with a high-accuracy air-bearing rotation axis to create a single device with the capabilities of both transferring cryocooled protein crystals from a sample-containing dewar and collecting complete X-ray diffraction data sets.
Journal ArticleDOI
Structure of human apurinic/apyrimidinic endonuclease 1 with the essential Mg2+ cofactor
TL;DR: A new 1.92 Å resolution crystal structure of APE1 reveals ideal octahedral coordination of a single Mg2+ ion and informs on the role of this essential cofactor.
Journal ArticleDOI
Morphological Characterization of the Molecular Superstructure of Polyphenylene Ethynylene Derivatives.
Heimo Schnablegger,Markus Antonietti,Christine Göltner,Jürgen Hartmann,Helmut Cölfen,Paolo Samorì,Jürgen P. Rabe,Harald Häger,Walter Heitz +8 more
TL;DR: Two different polyphenylene ethynylene derivatives, one partly hydrophobic and one hydrophilic, were investigated with a combination of X-ray and light scattering techniques and hydrodynamic techniques as well as scanning force microscopy and transmission electron microscopy to elucidate their molecular structure and aggregation behavior in tetrahydrofuran and water.