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CASD-NMR: critical assessment of automated structure determination by NMR

Nature Methods volume 6, pages 625–626 (2009)Cite this article

To the Editor: NMR spectroscopy is currently the only technique for determining the solution structure of biological macromolecules. This typically requires both the assignment of resonances and a labor-intensive analysis of multidimensional nuclear Overhauser effect spectroscopy (NOESY) spectra, in which peaks are matched to assigned resonances. Software tools that fully automate the NOESY assignment and the structure calculation steps have the potential to boost the efficiency, reproducibility and reliability of NMR structures.

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Figure 1: Performance of various automated structure calculation methods.

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Authors and Affiliations

  1. Magnetic Resonance Center, University of Florence, Sesto Fiorentino, Italy

    Antonio Rosato & Andrea Giachetti

  2. Department of Chemistry, University of Florence, Sesto Fiorentino, Italy

    Antonio Rosato

  3. Institute of Biophysical Chemistry and Frankfurt Institute for Advanced Studies, Goethe University Frankfurt, Frankfurt am Main, Germany

    Anurag Bagaria & Peter Güntert

  4. Center for Biomolecular Magnetic Resonance, Goethe University Frankfurt, Frankfurt am Main, Germany

    Anurag Bagaria, Peter Güntert & Hendrik R A Jonker

  5. Department of Biochemistry, University of Washington, Seattle, Washington, USA

    David Baker & Srivatsan Raman

  6. Unité de Bioinformatique Structurale, Institut Pasteur, Centre National de la Recherche Scientifique Unité de recherche autonome 2185, Paris, France

    Benjamin Bardiaux, Thérèse E Malliavin & Michael Nilges

  7. Department of Chemistry, University of Cambridge, Cambridge, UK

    Andrea Cavalli

  8. Protein Biophysics, Institute of Molecules and Materials, Radboud University Nijmegen, Nijmegen, The Netherlands

    Jurgen F Doreleijers & Geerten W Vuister

  9. Centre de RMN à très Hauts Champs, Université de Lyon, Centre National de la Recherche Scientifique, Ecole normale supérieure Lyon, Université Claude Bernard Lyon 1, Villeurbanne, France

    Paul Guerry & Torsten Herrmann

  10. Department of Molecular Biology and Biochemistry, Center for Advanced Biotechnology and Medicine, and Northeast Structural Genomics Consortium, Rutgers, The State University of New Jersey, Piscataway, New Jersey, USA

    Yuanpeng J Huang, Binchen Mao & Gaetano T Montelione

  11. Institute of Organic Chemistry and Chemical Biology, Goethe University Frankfurt, Frankfurt am Main, Germany

    Hendrik R A Jonker

  12. Bijvoet Center for Biomolecular Research, Faculty of Science, Utrecht University, Utrecht, The Netherlands

    Gijs van der Schot & Alexandre M J J Bonvin

  13. European Bioinformatics Institute, Hinxton, Cambridge, UK

    Wim F Vranken

Authors
  1. Antonio Rosato
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  2. Anurag Bagaria
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  14. Thérèse E Malliavin
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  15. Gaetano T Montelione
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  16. Michael Nilges
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  17. Srivatsan Raman
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  21. Alexandre M J J Bonvin
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Correspondence to Antonio Rosato.

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Rosato, A., Bagaria, A., Baker, D. et al. CASD-NMR: critical assessment of automated structure determination by NMR. Nat Methods 6, 625–626 (2009). https://doi.org/10.1038/nmeth0909-625

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  • DOI: https://doi.org/10.1038/nmeth0909-625

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