title: Automated protein NMR structure determination using wavelet de-noised NOESY spectra.
abstract: A major time-consuming step of protein NMR structure determination is the generation of reliable NOESY cross peak lists which usually requires a significant amount of manual interaction. Here we present a new algorithm for automated peak picking involving wavelet de-noised NOESY spectra in a process where the identification of peaks is coupled to automated structure determination. The core of this method is the generation of incremental peak lists by applying different wavelet de-noising procedures which yield peak lists of a different noise content. In combination with additional filters which probe the consistency of the peak lists, good convergence of the NOESY-based automated structure determination could be achieved. These algorithms were implemented in the context of the ARIA software for automated NOE assignment and structure determination and were validated for a polysulfide-sulfur transferase protein of known structure. The procedures presented here should be commonly applicable for efficient protein NMR structure determination and automated NMR peak picking.
authors.affiliation: Center for Biomolecular Magnetic Resonance (BMRZ), Institute of Biophysical Chemistry, J. W.Goethe-University of Frankfurt, Frankfurt am Main, Germany.
authors.forename: Felician
authors.initials: F
authors.lastname: Dancea
authors.forename: Ulrich
authors.initials: U
authors.lastname: Günther
mesh_terms: D000465:Algorithms; D009587:Nitrogen Isotopes; D019906:Nuclear Magnetic Resonance, Biomolecular / Q000295:instrumentation / Q000379:methods*; D010088:Oxidoreductases / Q000737:chemistry*; D012984:Software; D013440:Sulfides / Q000737:chemistry*; D016968:Wolinella / Q000201:enzymology
chemical_list: D009587:Nitrogen Isotopes; D013440:Sulfides; C032915:polysulfide; D010088:Oxidoreductases; C074883:polysulfide reductase