phenix.mr_rosetta: a new tool for difficult molecular replacement problems
- Los Alamos National Laboratory
- UNIV OF CAMBRIDGE
- UNIV OF WASHINGTON
The PHENIX development team is working with the Baker laboratory at the University of Washington to combine the power of Rosetta structure modeling with PHENIX automated molecular replacement (MR), model-building, density modification, and refinement. The basic idea is to find MR solutions with phenix. automr, rebuild them with Rosetta, including electron density map information, then rebuild those models with phenix. autobuild. The combination of Rosetta rebuilding and phenix rebuilding is the key part of this method. MR solutions are found with phenix. automr (Phaser), scored with LLG (optionally following Rosetta relaxation), the best solutions are picked and rebuilt with Rosetta including map information, the resulting models are scored with Rosetta, and then rescored with LLG, and the top models are rebuilt with phenix. autobuild. It can be very useful for cases where the search model used in molecular replacement is slightly too distant to rebuild successfully with phenix. autobuild. It can also be useful in cases where the model is too distant to even find a molecular replacement solution, and prerefinement with Rosetta can yield an improved search model.
- Research Organization:
- Los Alamos National Laboratory (LANL)
- Sponsoring Organization:
- DOE
- DOE Contract Number:
- AC52-06NA25396
- OSTI ID:
- 1046552
- Report Number(s):
- LA-UR-11-00243; LA-UR-11-243
- Country of Publication:
- United States
- Language:
- English
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