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 or TEXTAL 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 {angstrom} to 3.2 {angstrom}, 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 relatively independent of resolution.
- Research Organization:
- Ernest Orlando Lawrence Berkeley National Laboratory, Berkeley, CA (US)
- Sponsoring Organization:
- Physical Biosciences Division
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 929718
- Report Number(s):
- LBNL-365E
- Journal Information:
- Acta Crystallographica Section D, Journal Name: Acta Crystallographica Section D Journal Issue: 1 Vol. 64; ISSN 0907-4449
- Country of Publication:
- United States
- Language:
- English
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