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Crystallographic refinement of ligand complexes
Uppsala University, Disciplinary Domain of Science and Technology, Biology, Department of Cell and Molecular Biology.
2007 (English)In: Acta Crystallographica Section D: Biological Crystallography, ISSN 0907-4449, E-ISSN 1399-0047, Vol. 63, no 1, 94-100 p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2007. Vol. 63, no 1, 94-100 p.
Keyword [en]
Ligand complexes, Macromolecular crystallography, Model building, Refinement, Restraint sets
National Category
Biological Sciences
Identifiers
URN: urn:nbn:se:uu:diva-147039DOI: 10.1107/S0907444906022657ISI: 000242796000012PubMedID: 17164531OAI: oai:DiVA.org:uu-147039DiVA: diva2:399762
Available from: 2011-02-23 Created: 2011-02-23 Last updated: 2017-12-11Bibliographically approved

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