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Nature Research, Nature Protocols, 7(3), p. 1171-1179, 2008

DOI: 10.1038/nprot.2008.91

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Automated macromolecular model building for X-ray crystallography using ARP/wARP version 7

Journal article published in 2008 by Gerrit G. Langer, Serge X. Cohen, Victor S. Lamzin, Anastassis Perrakis
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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Abstract

ARP/wARP is a software suite to build macromolecular models in X-ray crystallography electron density maps. Structural genomics initiatives and the study of complex macromolecular assemblies and membrane proteins all rely on advanced methods for 3D structure determination. ARP/wARP meets these needs by providing the tools to obtain a macromolecular model automatically, with a reproducible computational procedure. ARP/wARP 7.0 tackles several tasks: iterative protein model building including a high-level decision-making control module; fast construction of the secondary structure of a protein; building flexible loops in alternate conformations; fully automated placement of ligands, including a choice of the best fitting ligand from a “cocktail”; and finding ordered water molecules. All protocols are easy to handle by a non-expert user through a graphical user interface or a command line. The time required is typically a few minutes although iterative model building may take a few hours.