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Case-controlled structure validation.

Published version
Peer-reviewed

Type

Article

Change log

Authors

Read, Randy J 
Kleywegt, Gerard J 

Abstract

Although many factors influence the quality of a macromolecular crystal structure, validation criteria are usually only calibrated using one of these factors, the resolution. For many purposes this is sufficient, but there are times when one wishes to compare one set of structures with another and the comparison may be invalidated by systematic differences between the sets in factors other than resolution. This problem can be circumvented by borrowing from medicine the idea of the case-matched control: each structure of interest is matched with a control structure that has similar values for all relevant factors considered in this study. In addition to resolution, these include the size of the structure (as measured by the volume of the asymmetric unit) and the year of deposition. This approach has been applied to address two questions: whether structures from structural genomics efforts reach the same level of quality as structures from traditional sources and whether the impact factor of the journal in which a structure is published correlates with structure quality. In both cases, once factors influencing quality have been controlled in the comparison, there is little evidence for a systematic difference in quality.

Description

Keywords

Computational Biology, Crystallography, X-Ray, Journal Impact Factor, Models, Molecular, Protein Conformation

Journal Title

Acta Crystallogr D Biol Crystallogr

Conference Name

Journal ISSN

0907-4449
1399-0047

Volume Title

65

Publisher

International Union of Crystallography (IUCr)
Sponsorship
Wellcome Trust (082961/Z/07/Z)
Wellcome Trust (050211/Z/97/A)