BALBES: a molecular-replacement pipeline.
The number of macromolecular structures solved and deposited in the Protein Data Bank (PDB) is higher than 40 000. Using this information in macromolecular crystallography (MX) should in principle increase the efficiency of MX structure solution. This paper describes a molecular-replacement pipeline, BALBES, that makes extensive use of this repository. It uses a reorganized database taken from the PDB with multimeric as well as domain organization. A system manager written in Python controls the workflow of the process. Testing the current version of the pipeline using entries from the PDB has shown that this approach has huge potential and that around 75% of structures can be solved automatically without user intervention.
Long
Fei
F
York Structural Biology Laboratory, Chemistry Department, University of York, Heslington, York, England.
Vagin
Alexei A
AA
Young
Paul
P
Murshudov
Garib N
GN
D000465:Algorithms; D003198:Computer Simulation; D018360:Crystallography, X-Ray; D030562:Databases, Protein; D008958:Models, Molecular; D017434:Protein Structure, Tertiary; D012984:Software