Improved crystallographic structures using extensive combinatorial refinement.

ABSTRACT: Identifying errors and alternate conformers and modeling multiple main-chain conformers in poorly ordered regions are overarching problems in crystallographic structure determination that have limited automation efforts and structure quality. Here, we show that implementation of a full factorial designed set of standard refinement approaches, termed ExCoR (Extensive Combinatorial Refinement), significantly improves structural models compared to the traditional linear tree approach, in which individual algorithms are tested linearly and are only incorporated if the model improves. ExCoR markedly improved maps and models and reveals building errors and alternate conformations that were masked by traditional refinement approaches. Surprisingly, an individual algorithm that renders a model wor

SUBMITTER: Nwachukwu JC 

PROVIDER: S-EPMC4070946 | biostudies-literature | 2013 Nov

REPOSITORIES: biostudies-literature