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Open Access Green as soon as Postprint is submitted to ZB.
Automatic NOESY assignment in CS-RASREC-Rosetta.
J. Biomol. NMR 59, 147-159 (2014)
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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Publication type
Article: Journal article
Document type
Scientific Article
Keywords
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
Journal
Journal of Biomolecular NMR
Quellenangaben
Volume: 59,
Issue: 3,
Pages: 147-159
Publisher
Springer
Publishing Place
Dordrecht
Non-patent literature
Publications
Reviewing status
Peer reviewed
Institute(s)
Institute of Structural Biology (STB)