title: Molecular replacement using ab initio polyalanine models generated with ROSETTA.
abstract: The success of the molecular-replacement method for solving protein structures from experimental diffraction data depends on the availability of a suitable search model. Typically, this is derived from a previously solved structure, sometimes by homology modelling. Very recently, Baker, Read and coworkers have demonstrated a successful molecular-replacement case based on an ab initio model generated by ROSETTA [Qian et al. (2007), Nature (London), 450, 259-264]. In this contribution, a number of additional test cases in which ab initio models generated using modest computational resources give correct molecular-replacement solutions are reported. Unsuccessful cases are also reported for comparison and the factors influencing the success of this route to structure solution are discussed.
authors.affiliation: School of Biological Sciences, University of Liverpool, Crown Street, Liverpool L69 7ZB, England. rigden@liv.ac.uk
authors.forename: Daniel J
authors.initials: DJ
authors.lastname: Rigden
authors.forename: Ronan M
authors.initials: RM
authors.lastname: Keegan
authors.forename: Martyn D
authors.initials: MD
authors.lastname: Winn
mesh_terms: D003198:Computer Simulation; D003460:Crystallization; D018360:Crystallography, X-Ray / Q000295:instrumentation / Q000379:methods*; D001330:Electronic Data Processing; D005544:Forecasting; D019451:Information Management; D008958:Models, Molecular; D010455:Peptides / Q000737:chemistry*; D012984:Software; D012986:Software Validation; D040681:Structural Homology, Protein
chemical_list: D010455:Peptides; C019529:polyalanine