Improved chemical shift based fragment selection for CS-Rosetta using Rosetta3 fragment picker.

TitleImproved chemical shift based fragment selection for CS-Rosetta using Rosetta3 fragment picker.
Publication TypeJournal Article
Year of Publication2013
AuthorsVernon, R., Shen Y., Baker D., & Lange O. F.
JournalJournal of biomolecular NMR
Volume57
Issue2
Pagination117-27
Date Published2013 Oct
ISSN1573-5001
KeywordsCollaborative Publication
Abstract

A new fragment picker has been developed for CS-Rosetta that combines beneficial features of the original fragment picker, MFR, used with CS-Rosetta, and the fragment picker, NNMake, that was used for purely sequence based fragment selection in the context of ROSETTA de-novo structure prediction. Additionally, the new fragment picker has reduced sensitivity to outliers and other difficult to match data points rendering the protocol more robust and less likely to introduce bias towards wrong conformations in cases where data is bad, missing or inconclusive. The fragment picker protocol gives significant improvements on 6 of 23 CS-Rosetta targets. An independent benchmark on 39 protein targets, whose NMR data sets were published only after protocol optimization had been finished, also show significantly improved performance for the new fragment picker (van der Schot et al. in J Biomol NMR, 2013).

DOI10.1007/s10858-013-9772-4
Custom1

http://www.ncbi.nlm.nih.gov/pubmed/23975356?dopt=Abstract

Alternate JournalJ. Biomol. NMR