Rapid model building of β-sheets in electron-density maps

Terwilliger, Thomas C.

doi:10.1107/s0907444910000302

Title: Rapid model building of β-sheets in electron-density maps

Journal Article · 11 February 2010 · Acta Crystallographica. Section D: Biological Crystallography

DOI: https://doi.org/10.1107/s0907444910000302 · OSTI ID:1625668

Terwilliger, Thomas C. ^[1]

Los Alamos National Lab. (LANL), Los Alamos, NM (United States); DOE/OSTI

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^βatoms 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.

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Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Biological and Environmental Research (BER). Biological Systems Science Division

Grant/Contract Number:: AC52-06NA25396

OSTI ID:: 1625668

Journal Information:: Acta Crystallographica. Section D: Biological Crystallography, Journal Name: Acta Crystallographica. Section D: Biological Crystallography Journal Issue: 3 Vol. 66; ISSN 0907-4449; ISSN ABCRE6

Publisher:: International Union of CrystallographyCopyright Statement

Country of Publication:: United States

Language:: English

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