Iterative model building, structure refinement and density modification with the PHENIX AutoBuild wizard.
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.
Terwilliger
Thomas C
TC
Los Alamos National Laboratory, Mailstop M888, Los Alamos, NM 87545, USA. terwilliger@lanl.gov
Grosse-Kunstleve
Ralf W
RW
Afonine
Pavel V
PV
Moriarty
Nigel W
NW
Zwart
Peter H
PH
Hung
Li Wei
LW
Read
Randy J
RJ
Adams
Paul D
PD
D000465:Algorithms; D018360:Crystallography, X-Ray; D030562:Databases, Protein; D046911:Macromolecular Substances / Q000737:chemistry; D008958:Models, Molecular; D011506:Proteins / Q000737:chemistry; D012984:Software
D046911:Macromolecular Substances; D011506:Proteins