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

J Struct Funct Genomics. 2012 Jun;13(2):81-90. doi: 10.1007/s10969-012-9129-3. Epub 2012 Mar 15.

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.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Algorithms*
  • Computational Biology / methods*
  • Crystallography, X-Ray / methods
  • Databases, Protein
  • Internet
  • Macromolecular Substances / chemistry
  • Magnetic Resonance Spectroscopy
  • Models, Molecular*
  • Protein Conformation*
  • Proteins / analysis
  • Proteins / chemistry
  • Proteomics / methods
  • Software*

Substances

  • Macromolecular Substances
  • Proteins