title: Rapid model building of beta-sheets in electron-density maps.
abstract: A method for rapidly building beta-sheets into electron-density maps is presented. beta-Strands are identified as tubes of high density adjacent to and nearly parallel to other tubes of density. The alignment and direction of each strand are identified from the pattern of high density corresponding to carbonyl and C(beta) atoms along the strand averaged over all repeats present in the strand. The beta-strands obtained are then assembled into a single atomic model of the beta-sheet regions. The method was tested on a set of 42 experimental electron-density maps at resolutions ranging from 1.5 to 3.8 A. The beta-sheet regions were nearly completely built in all but two cases, the exceptions being one structure at 2.5 A resolution in which a third of the residues in beta-sheets were built and a structure at 3.8 A in which under 10% were built. The overall average r.m.s.d. of main-chain atoms in the residues built using this method compared with refined models of the structures was 1.5 A.
authors.affiliation: Los Alamos National Laboratory, Los Alamos, NM 87545, USA. terwilliger@lanl.gov
authors.forename: Thomas C
authors.initials: TC
authors.lastname: Terwilliger
mesh_terms: D018360:Crystallography, X-Ray / Q000379:methods*; D004583:Electrons; D008958:Models, Molecular; D017433:Protein Structure, Secondary; D017434:Protein Structure, Tertiary; D011506:Proteins / Q000032:analysis* / Q000737:chemistry; D013997:Time Factors
chemical_list: D011506:Proteins