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Improved low-resolution crystallographic refinement with Phenix and Rosetta.

ABSTRACT: Refinement of macromolecular structures against low-resolution crystallographic data is limited by the ability of current methods to converge on a structure with realistic geometry. We developed a low-resolution crystallographic refinement method that combines the Rosetta sampling methodology and energy function with reciprocal-space X-ray refinement in Phenix. On a set of difficult low-resolution cases, the method yielded improved model geometry and lower free R factors than alternate refinement methods.

SUBMITTER: DiMaio F

PROVIDER: S-EPMC4116791 | biostudies-literature | 2013 Nov

REPOSITORIES: biostudies-literature

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Improved low-resolution crystallographic refinement with Phenix and Rosetta.

DiMaio Frank F Echols Nathaniel N Headd Jeffrey J JJ Terwilliger Thomas C TC Adams Paul D PD Baker David D

Nature methods 20130929 11

Refinement of macromolecular structures against low-resolution crystallographic data is limited by the ability of current methods to converge on a structure with realistic geometry. We developed a low-resolution crystallographic refinement method that combines the Rosetta sampling methodology and energy function with reciprocal-space X-ray refinement in Phenix. On a set of difficult low-resolution cases, the method yielded improved model geometry and lower free R factors than alternate refinemen ...[more]

PMID: 24076763

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