title: phenix.mr_rosetta: molecular replacement and model rebuilding with Phenix and Rosetta.
abstract: The combination of algorithms from the structure-modeling field with those of crystallographic structure determination can broaden the range of templates that are useful for structure determination by the method of molecular replacement. Automated tools in phenix.mr_rosetta simplify the application of these combined approaches by integrating Phenix crystallographic algorithms and Rosetta structure-modeling algorithms and by systematically generating and evaluating models with a combination of these methods. The phenix.mr_rosetta algorithms can be used to automatically determine challenging structures. The approaches used in phenix.mr_rosetta are described along with examples that show roles that structure-modeling can play in molecular replacement.
authors.affiliation: Los Alamos Institutes and BioScience Division, Los Alamos National Laboratory, Los Alamos, NM 87545, USA. terwilliger1@earthlink.net
authors.forename: Thomas C
authors.initials: TC
authors.lastname: Terwilliger
authors.forename: Frank
authors.initials: F
authors.lastname: Dimaio
authors.forename: Randy J
authors.initials: RJ
authors.lastname: Read
authors.forename: David
authors.initials: D
authors.lastname: Baker
authors.forename: Gábor
authors.initials: G
authors.lastname: Bunkóczi
authors.forename: Paul D
authors.initials: PD
authors.lastname: Adams
authors.forename: Ralf W
authors.initials: RW
authors.lastname: Grosse-Kunstleve
authors.forename: Pavel V
authors.initials: PV
authors.lastname: Afonine
authors.forename: Nathaniel
authors.initials: N
authors.lastname: Echols
mesh_terms: D000465:Algorithms; D019295:Computational Biology / Q000379:methods*; D018360:Crystallography, X-Ray / Q000379:methods; D030562:Databases, Protein; D020407:Internet; D046911:Macromolecular Substances / Q000737:chemistry; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D011487:Protein Conformation; D011506:Proteins / Q000032:analysis / Q000737:chemistry; D040901:Proteomics / Q000379:methods; D012984:Software
chemical_list: D046911:Macromolecular Substances; D011506:Proteins