title: 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.
authors: 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.|Laboratory of Physical Chemistry, ETH Zürich, Zurich, Switzerland. guentert@em.uni-frankfurt.de.|Graduate School of Science, Tokyo Metropolitan University, Hachioji, Tokyo, Japan. guentert@em.uni-frankfurt.de.
authors: Peter
authors: P
authors: Güntert
authors: Center for Biomolecular Magnetic Resonance, Institute of Biophysical Chemistry, Goethe University Frankfurt am Main, Max-von-Laue-Str. 9, 60438, Frankfurt am Main, Germany.
authors: Lena
authors: L
authors: Buchner
mesh_terms: D000465:Algorithms; D008958:Models, Molecular; D019906:Nuclear Magnetic Resonance, Biomolecular / Q000379:methods*; D011487:Protein Conformation; D011506:Proteins / Q000737:chemistry*; D012984:Software
chemical_list: D011506:Proteins
keywords: Automated assignment; CASD-NMR; CYANA; Distance restraints; NOESY; Structure calculation