Cluster analysis of time-dependent crystallographic data: Direct identification of time-independent structural intermediates.

ABSTRACT: The initial output of a time-resolved macromolecular crystallography experiment is a time-dependent series of difference electron density maps that displays the time-dependent changes in underlying structure as a reaction progresses. The goal is to interpret such data in terms of a small number of crystallographically refinable, time-independent structures, each associated with a reaction intermediate; to establish the pathways and rate coefficients by which these intermediates interconvert; and thereby to elucidate a chemical kinetic mechanism. One strategy toward achieving this goal is to use cluster analysis, a statistical method that groups objects based on their similarity. If the difference electron density at a particular voxel in the time-dependent difference electron density (TDED

SUBMITTER: Kostov KS 

PROVIDER: S-EPMC3021666 | biostudies-literature | 2011 Jan

REPOSITORIES: biostudies-literature