Journal
ACTA CRYSTALLOGRAPHICA SECTION D-STRUCTURAL BIOLOGY
Volume 73, Issue -, Pages 93-102Publisher
INT UNION CRYSTALLOGRAPHY
DOI: 10.1107/S2059798316017964
Keywords
restraint sets; ligand complexes; standard deviation; macromolecular crystallography; refinement
Funding
- Astex Pharmaceuticals
- Cancer Research UK [C2115/A21421]
- UK Biotechnology and Biological Sciences Research Council (BBSRC)
- British Heart Foundation (BHF)
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A short introduction is provided to the concept of restraints in macromolecular crystallographic refinement. A typical ligand restraint-generation process is then described, covering types of input, the methodology and the mechanics behind the software in general terms, how this has evolved over recent years and what to look for in the output. Finally, the currently available restraint-generation software is compared, concluding with some thoughts for the future.
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