Article

Journal of Structural and Functional Genomics

, Volume 13, Issue 2, pp 81-90

Open Access This content is freely available online to anyone, anywhere at any time.

phenix.mr_rosetta: molecular replacement and model rebuilding with Phenix and Rosetta

  • Thomas C. TerwilligerAffiliated withLos Alamos Institutes and BioScience Division, Los Alamos National Laboratory Email author 
  • , Frank DiMaioAffiliated withDepartment of Biochemistry, University of Washington
  • , Randy J. ReadAffiliated withDepartment of Haematology, Cambridge Institute for Medical Research, University of Cambridge
  • , David BakerAffiliated withDepartment of Biochemistry, University of Washington
  • , Gábor BunkócziAffiliated withDepartment of Haematology, Cambridge Institute for Medical Research, University of Cambridge
  • , Paul D. AdamsAffiliated withLawrence Berkeley National Laboratory
  • , Ralf W. Grosse-KunstleveAffiliated withLawrence Berkeley National Laboratory
  • , Pavel V. AfonineAffiliated withLawrence Berkeley National Laboratory
  • , Nathaniel EcholsAffiliated withLawrence Berkeley National Laboratory

Abstract

The combination of algorithms from the structure-modeling field with those of crystallographic structure determination can broaden the range of templates that are useful for structure determination by the method of molecular replacement. Automated tools in phenix.mr_rosetta simplify the application of these combined approaches by integrating Phenix crystallographic algorithms and Rosetta structure-modeling algorithms and by systematically generating and evaluating models with a combination of these methods. The phenix.mr_rosetta algorithms can be used to automatically determine challenging structures. The approaches used in phenix.mr_rosetta are described along with examples that show roles that structure-modeling can play in molecular replacement.

Keywords

Molecular replacement Automation Macromolecular crystallography Rosetta Phenix