Automatic NOESY assignment in CS-RASREC-Rosetta
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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.
KeywordsNuclear magnetic resonance Automatic NOE assignment Structure determination
I am indebted to the work of the Northeast Structural Genomics Consortium, which has made available NMR data sets for a large number of proteins. Furthermore, I have to thank Peter Güntert and Paolo Rossi for many helpful discussions. This work was supported by DFG grant LA 1817/3-1.
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