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

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

SUBMITTER: Rosato A 

PROVIDER: S-EPMC3609704 | biostudies-literature | 2012 Feb

REPOSITORIES: biostudies-literature