title: Iterative model building, structure refinement and density modification with the PHENIX AutoBuild wizard.
abstract: The PHENIX AutoBuild wizard is a highly automated tool for iterative model building, structure refinement and density modification using RESOLVE model building, RESOLVE statistical density modification and phenix.refine structure refinement. Recent advances in the AutoBuild wizard and phenix.refine include automated detection and application of NCS from models as they are built, extensive model-completion algorithms and automated solvent-molecule picking. Model-completion algorithms in the AutoBuild wizard include loop building, crossovers between chains in different models of a structure and side-chain optimization. The AutoBuild wizard has been applied to a set of 48 structures at resolutions ranging from 1.1 to 3.2 A, resulting in a mean R factor of 0.24 and a mean free R factor of 0.29. The R factor of the final model is dependent on the quality of the starting electron density and is relatively independent of resolution.
authors: Los Alamos National Laboratory, Mailstop M888, Los Alamos, NM 87545, USA. terwilliger@lanl.gov
authors: Thomas C
authors: TC
authors: Terwilliger
authors: Ralf W
authors: RW
authors: Grosse-Kunstleve
authors: Pavel V
authors: PV
authors: Afonine
authors: Nigel W
authors: NW
authors: Moriarty
authors: Peter H
authors: PH
authors: Zwart
authors: Li Wei
authors: LW
authors: Hung
authors: Randy J
authors: RJ
authors: Read
authors: Paul D
authors: PD
authors: Adams
mesh_terms: D000465:Algorithms; D018360:Crystallography, X-Ray; D030562:Databases, Protein; D046911:Macromolecular Substances / Q000737:chemistry; D008958:Models, Molecular; D011506:Proteins / Q000737:chemistry; D012984:Software
chemical_list: D046911:Macromolecular Substances; D011506:Proteins