Protein structure fitting and refinement guided by cryo-EM density
Topf, Maya and Lasker, K. and Webb, B. and Wolfson, H.J. and Chiu, W. and Sali, A. (2008) Protein structure fitting and refinement guided by cryo-EM density. Structure 16 (2), pp. 295-307. ISSN 0969-2126.
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 Å). 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
|Keyword(s) / Subject(s):||Proteins|
|School:||Birkbeck Schools and Departments > School of Science > Biological Sciences|
|Research Centre:||Bioinformatics, Bloomsbury Centre for, Structural Molecular Biology, Institute of (ISMB)|
|Date Deposited:||04 Aug 2010 14:09|
|Last Modified:||07 Dec 2016 15:02|
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