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Pound-wise but penny-foolish: how well do micromolecules fare in macromolecular refinement?

Kleywegt, G.J., Henrick, K., Dodson, E.J. and van Aalten, D.M.F. (2003) Pound-wise but penny-foolish: how well do micromolecules fare in macromolecular refinement? Structure, 11 (9). pp. 1051-1059. ISSN 0969-2126

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Abstract

For the refinement of protein and nucleic acid structures, high-quality geometric restraint libraries are available. Unfortunately, for other compounds, such as physiological ligands, lead compounds, substrate analogs, etc., the situation is not as favorable. As a result, the structures of small molecules found in complexes with biomacromolecules are often less reliable than those of the surrounding amino or nucleic acids. Here, we briefly review the use of geometric restraints in structure refinement (be it against X-ray crystallographic or NMR-derived data) and simulation. In addition, we discuss methods to generate both restraint libraries and (idealized) coordinates for small molecules and provide some practical advice.

Item Type: Article
Academic Units: The University of York > Chemistry (York)
Depositing User: York RAE Import
Date Deposited: 11 Feb 2009 14:46
Last Modified: 11 Feb 2009 14:46
Published Version: http://dx.doi.org/10.1016/S0969-2126(03)00186-2
Status: Published
Publisher: Elsevier
Identification Number: 10.1016/S0969-2126(03)00186-2
URI: http://eprints.whiterose.ac.uk/id/eprint/7561

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