Automated protein NMR structure determination using wavelet de-noised NOESY Spectra

Felician Dancea, Ulrich Gunther

    Research output: Contribution to journalArticle

    21 Citations (Scopus)


    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.
    Original languageEnglish
    Pages (from-to)139-152
    Number of pages14
    JournalJ Biomol NMR
    Publication statusPublished - 1 Nov 2005


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