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    Structure. 2008 Feb;16(2):295-307.

    Protein structure fitting and refinement guided by cryo-EM density.

    Topf M, Lasker K, Webb B, Wolfson H, Chiu W, Sali A.

    School of Crystallography, Birkbeck College, University of London, Malet Street, London WC1E 7HX, United Kingdom. m.topf@cryst.bbk.ac.uk

    For many macromolecular assemblies, both a cryo-electron microscopy map and atomic structures of its component proteins are available. Here we describe a method for fitting and refining a component structure within its map at intermediate resolution (<15 A). The atomic positions are optimized with respect to a scoring function that includes the crosscorrelation coefficient between the structure and the map as well as stereochemical and nonbonded interaction terms. A heuristic optimization that relies on a Monte Carlo search, a conjugate-gradients minimization, and simulated annealing molecular dynamics is applied to a series of subdivisions of the structure into progressively smaller rigid bodies. The method was tested on 15 proteins of known structure with 13 simulated maps and 3 experimentally determined maps. At approximately 10 A resolution, Calpha rmsd between the initial and final structures was reduced on average by approximately 53%. The method is automated and can refine both experimental and predicted atomic structures.

    PMID: 18275820 [PubMed - indexed for MEDLINE]

    PMCID: 2409374

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