Open AccessRapid model building of β‐sheets in electron‐density maps
Author(s) -
Terwilliger Thomas C.
Publication year - 2010
Publication title -
acta crystallographica section d
Language(s) - English
Resource type - Journals
ISSN - 1399-0047
DOI - 10.1107/s0907444910000302
Subject(s) - electron density , resolution (logic) , electron , materials science , chain (unit) , molecular physics , crystallography , physics , chemistry , computer science , nuclear physics , astronomy , artificial intelligence
A method for rapidly building β‐sheets into electron‐density maps is presented. β‐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 β atoms along the strand averaged over all repeats present in the strand. The β‐strands obtained are then assembled into a single atomic model of the β‐sheet regions. The method was tested on a set of 42 experimental electron‐density maps at resolutions ranging from 1.5 to 3.8 Å. The β‐sheet regions were nearly completely built in all but two cases, the exceptions being one structure at 2.5 Å resolution in which a third of the residues in β‐sheets were built and a structure at 3.8 Å 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 Å.