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Iterative model building, structure refinement and density modification with the PHENIX AutoBuild wizard.

Published version
Peer-reviewed

Type

Article

Change log

Authors

Terwilliger, Thomas C 
Grosse-Kunstleve, Ralf W 
Afonine, Pavel V 
Moriarty, Nigel W 
Zwart, Peter H 

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.

Description

Keywords

Algorithms, Crystallography, X-Ray, Databases, Protein, Macromolecular Substances, Models, Molecular, Proteins, Software

Journal Title

Acta Crystallogr D Biol Crystallogr

Conference Name

Journal ISSN

0907-4449
1399-0047

Volume Title

64

Publisher

International Union of Crystallography (IUCr)

Rights

All rights reserved
Sponsorship
National Institute of General Medical Sciences (P01GM063210)