Iterative Model Building, Structure Refinement and Density Modification with the PHENIX AutoBuild Wizard

Overview

Journal Acta Crystallogr D Biol Crystallogr

Specialty Chemistry

Date 2007 Dec 21

PMID 18094468

Citations 878

Authors

Thomas C Terwilliger

Ralf W Grosse-Kunstleve

Pavel V Afonine

Nigel W Moriarty

Peter H Zwart

Li Wei Hung

Randy J Read

Paul D Adams

Affiliations

Soon will be listed here.

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.

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