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Vernon, R.* ; Shen, Y.* ; Baker, D.* ; Lange, O.F.

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

J. Biomol. NMR 57, 117-127 (2013)
DOI PMC
Open Access Green möglich sobald Postprint bei der ZB eingereicht worden ist.
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.
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Publikationstyp Artikel: Journalartikel
Dokumenttyp Wissenschaftlicher Artikel
Schlagwörter Protein structure; NMR; Sparse data; Chemical shifts; Protein-structure Determination ; Nmr Structure Determination ; Structure Prediction ; Structure Generation ; Secondary Structure ; Dipolar Couplings ; Recognition ; Replacement ; Features ; Plus
Sprache englisch
Veröffentlichungsjahr 2013
HGF-Berichtsjahr 2013
ISSN (print) / ISBN 0925-2738
e-ISSN 1573-5001
Zeitschrift Journal of Biomolecular NMR
Quellenangaben Band: 57, Heft: 2, Seiten: 117-127 Artikelnummer: , Supplement: ,
Verlag Springer
Begutachtungsstatus Peer reviewed
Institut(e) Institute of Structural Biology (STB)
POF Topic(s) 30203 - Molecular Targets and Therapies
Forschungsfeld(er) Enabling and Novel Technologies
PSP-Element(e) G-503000-001
PubMed ID 23975356
DOI 10.1007/s10858-013-9772-4
WOS ID WOS:000325160400004
Scopus ID 84892938306
Erfassungsdatum 2013-09-24
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