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J Biomol NMR. 2015 Aug;62(4):453-71. doi: 10.1007/s10858-015-9924-9. Epub 2015 Mar 24.

Combined automated NOE assignment and structure calculation with CYANA.

Author information

1
Center for Biomolecular Magnetic Resonance, Institute of Biophysical Chemistry, Goethe University Frankfurt am Main, Max-von-Laue-Str. 9, 60438, Frankfurt am Main, Germany. guentert@em.uni-frankfurt.de.
2
Laboratory of Physical Chemistry, ETH Zürich, Zurich, Switzerland. guentert@em.uni-frankfurt.de.
3
Graduate School of Science, Tokyo Metropolitan University, Hachioji, Tokyo, Japan. guentert@em.uni-frankfurt.de.
4
Center for Biomolecular Magnetic Resonance, Institute of Biophysical Chemistry, Goethe University Frankfurt am Main, Max-von-Laue-Str. 9, 60438, Frankfurt am Main, Germany.

Abstract

The automated assignment of NOESY cross peaks has become a fundamental technique for NMR protein structure analysis. A widely used algorithm for this purpose is implemented in the program CYANA. It has been used for a large number of structure determinations of proteins in solution but was so far not described in full detail. In this paper we present a complete description of the CYANA implementation of automated NOESY assignment, which differs extensively from its predecessor CANDID by the use of a consistent probabilistic treatment, and we discuss its performance in the second round of the critical assessment of structure determination by NMR.

KEYWORDS:

Automated assignment; CASD-NMR; CYANA; Distance restraints; NOESY; Structure calculation

PMID:
25801209
DOI:
10.1007/s10858-015-9924-9
[Indexed for MEDLINE]

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