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Acta Crystallogr D Biol Crystallogr. 2012 Dec;68(Pt 12):1690-3. doi: 10.1107/S0907444912039029. Epub 2012 Nov 9.

ScrewFit: combining localization and description of protein secondary structure.

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1
Department of Chemistry, Ecole Normale Supérieure, 24 Rue Lhomond, Paris, France.

Abstract

A new application of the ScrewFit algorithm [Kneller & Calligari (2006), Acta Cryst. D62, 302-311] is presented which adds the detection of protein secondary-structure elements to their detailed geometrical description in terms of a curve with intrinsic torsion. The extension is based on confidence and persistence criteria for the ScrewFit parameters which are established by analyzing the structural fluctuations of standard motifs in the SCOP fold classes. The agreement with the widely used DSSP method is comparable with the general consensus among other methods in the literature. This combination of secondary-structure detection and analysis is illustrated for the enzyme adenylate kinase.

PMID:
23151634
DOI:
10.1107/S0907444912039029
[Indexed for MEDLINE]

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