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Automatic NOESY assignment in CS-RASREC-Rosetta.

J. Biomol. NMR 59, 147-159 (2014)
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We have developed an approach for simultaneous structure calculation and automatic Nuclear Overhauser Effect (NOE) assignment to solve nuclear magnetic resonance (NMR) structures from unassigned NOESY data. The approach, autoNOE-Rosetta, integrates Resolution Adapted Structural RECombination (RASREC) Rosetta NMR calculations with algorithms for automatic NOE assignment. The method was applied to two proteins in the 15-20 kDa size range for which both, NMR and X-ray data, is available. The autoNOE-Rosetta calculations converge for both proteins and yield accurate structures with an RMSD of 1.9 Å to the X-ray reference structures. The method greatly expands the radius of convergence for automatic NOE assignment, and should be broadly useful for NMR structure determination.
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Publikationstyp Artikel: Journalartikel
Dokumenttyp Wissenschaftlicher Artikel
Schlagwörter Automatic Noe Assignment ; Nuclear Magnetic Resonance ; Structure Determination; Nmr Structure Determination; Chemical-shift Data; Structure Prediction; Protein; Suite
ISSN (print) / ISBN 0925-2738
e-ISSN 1573-5001
Quellenangaben Band: 59, Heft: 3, Seiten: 147-159 Artikelnummer: , Supplement: ,
Verlag Springer
Verlagsort Dordrecht
Begutachtungsstatus Peer reviewed