Combined automated NOE assignment and structure calculation with CYANA

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.

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Acknowledgments

We gratefully acknowledge financial support by the Lichtenberg program of the Volkswagen Foundation and a Grant-in-Aid for Scientific Research of the Japan Society for the Promotion of Science (JSPS).

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Correspondence to Peter Güntert.

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Güntert, P., Buchner, L. Combined automated NOE assignment and structure calculation with CYANA. J Biomol NMR 62, 453–471 (2015). https://doi.org/10.1007/s10858-015-9924-9

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Keywords

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