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PMID: 17164531 Published · ppublish English Journal Article Research Support, Non-U.S. Gov't

Crystallographic refinement of ligand complexes.

Acta crystallographica. Section D, Biological crystallography ·Vol. 63 ·No. Pt 1 ·2007-01-00 ·Pages 94-100

Kleywegt GJ

Abstract

Model building and refinement of complexes between biomacromolecules and small molecules requires sensible starting coordinates as well as the specification of restraint sets for all but the most common non-macromolecular entities. Here, it is described why this is necessary, how it can be accomplished and what pitfalls need to be avoided in order to produce chemically plausible models of the low-molecular-weight entities. A number of programs, servers, databases and other resources that can be of assistance in the process are also discussed.

MeSH Terms
Animals Crystallization/methods Crystallography, X-Ray/methods Databases, Protein Electrons Humans Hydrogen-Ion Concentration Ligands Macromolecular Substances Models, Chemical Models, Molecular Models, Statistical Molecular Conformation Molecular Weight Proteins/chemistry
Chemicals
Ligands Macromolecular Substances Proteins
Authors & Affiliations
1 authors, click to expand affiliations / ORCID
Kleywegt Gerard J
Department of Cell and Molecular Biology, Uppsala University, Biomedical Centre, Box 596, SE-751 24 Uppsala, Sweden.
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Article Info
Journal
Acta crystallographica. Section D, Biological crystallography
Abbr.
Acta Crystallogr D Biol Crystallogr
ISSN
0907-4449
DOI
10.1107/S0907444906022657
Published
2007-01-00
Epub
2006-00-13
Pages
94-100
Language
English
Region
United States
NLM ID
9305878
PMCID
PMC2483469
Subset
IM
External Links
PubMed source DOI: 10.1107/S0907444906022657 PMC Full Text View journal details
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