Automated macromolecular model building for X-ray crystallography using ARP/wARP version 7.
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 nonexpert 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.
Langer
Gerrit
G
European Molecular Biology Laboratory, c/o DESY, Notkestrasse 85, Hamburg 22607, Germany.
Cohen
Serge X
SX
Lamzin
Victor S
VS
Perrakis
Anastassis
A
D018360:Crystallography, X-Ray / Q000379:methods*; D008024:Ligands; D046911:Macromolecular Substances / Q000737:chemistry*; D008958:Models, Molecular; D011506:Proteins / Q000737:chemistry*; D012984:Software
D008024:Ligands; D046911:Macromolecular Substances; D011506:Proteins