title: High-resolution crystallographic map interpretation.
abstract: This article describes a method for rapid interpretation of high-resolution crystallographic electron-density maps. The implemented algorithm searches for fragments of structure found in proteins and links these together to identify uniquely the atomic structure and sequence order of the atoms within a protein. The algorithm uses a two-dimensional sub-graph isomorphism method with a subsequent post-processing step to screen the results to find correct three-dimensional solutions to each search fragment. The final screening of ambiguous solutions found is performed using incomplete difference distance matrices. The algorithm has an intrinsic error-correction technique that is necessary for analysis of experimental data and should be applicable to a number of fields of bioinfomatics.
authors.affiliation: Accelrys Inc., Department of Chemistry, University of York, Heslington, York YO10 5DD, England. tom@ysbl.york.ac.uk
authors.forename: Thomas J
authors.initials: TJ
authors.lastname: Oldfield
mesh_terms: D000465:Algorithms; D003461:Crystallography / Q000379:methods*; D004583:Electrons