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Blind testing of routine, fully automated determination of protein structures from NMR data.

Authors :
Rosato A
Aramini JM
Arrowsmith C
Bagaria A
Baker D
Cavalli A
Doreleijers JF
Eletsky A
Giachetti A
Guerry P
Gutmanas A
Güntert P
He Y
Herrmann T
Huang YJ
Jaravine V
Jonker HR
Kennedy MA
Lange OF
Liu G
Malliavin TE
Mani R
Mao B
Montelione GT
Nilges M
Rossi P
van der Schot G
Schwalbe H
Szyperski TA
Vendruscolo M
Vernon R
Vranken WF
Vries Sd
Vuister GW
Wu B
Yang Y
Bonvin AM
Source :
Structure (London, England : 1993) [Structure] 2012 Feb 08; Vol. 20 (2), pp. 227-36.
Publication Year :
2012

Abstract

The protocols currently used for protein structure determination by nuclear magnetic resonance (NMR) depend on the determination of a large number of upper distance limits for proton-proton pairs. Typically, this task is performed manually by an experienced researcher rather than automatically by using a specific computer program. To assess whether it is indeed possible to generate in a fully automated manner NMR structures adequate for deposition in the Protein Data Bank, we gathered 10 experimental data sets with unassigned nuclear Overhauser effect spectroscopy (NOESY) peak lists for various proteins of unknown structure, computed structures for each of them using different, fully automatic programs, and compared the results to each other and to the manually solved reference structures that were not available at the time the data were provided. This constitutes a stringent "blind" assessment similar to the CASP and CAPRI initiatives. This study demonstrates the feasibility of routine, fully automated protein structure determination by NMR.<br /> (Copyright © 2012 Elsevier Ltd. All rights reserved.)

Details

Language :
English
ISSN :
1878-4186
Volume :
20
Issue :
2
Database :
MEDLINE
Journal :
Structure (London, England : 1993)
Publication Type :
Academic Journal
Accession number :
22325772
Full Text :
https://doi.org/10.1016/j.str.2012.01.002