Correcting pervasive errors in RNA crystallography through enumerative structure prediction

Nat Methods. 2013 Jan;10(1):74-6. doi: 10.1038/nmeth.2262. Epub 2012 Dec 2.

Abstract

Three-dimensional RNA models fitted into crystallographic density maps exhibit pervasive conformational ambiguities, geometric errors and steric clashes. To address these problems, we present enumerative real-space refinement assisted by electron density under Rosetta (ERRASER), coupled to Python-based hierarchical environment for integrated 'xtallography' (PHENIX) diffraction-based refinement. On 24 data sets, ERRASER automatically corrects the majority of MolProbity-assessed errors, improves the average R(free) factor, resolves functionally important discrepancies in noncanonical structure and refines low-resolution models to better match higher-resolution models.

Publication types

  • Research Support, N.I.H., Extramural
  • Research Support, Non-U.S. Gov't
  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Computational Biology*
  • Crystallography, X-Ray
  • Humans
  • Models, Molecular
  • Nucleic Acid Conformation
  • RNA / chemistry*
  • Software

Substances

  • RNA