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Information content of long-range NMR data for the characterization of conformational heterogeneity

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Abstract

Long-range NMR data, namely residual dipolar couplings (RDCs) from external alignment and paramagnetic data, are becoming increasingly popular for the characterization of conformational heterogeneity of multidomain biomacromolecules and protein complexes. The question addressed here is how much information is contained in these averaged data. We have analyzed and compared the information content of conformationally averaged RDCs caused by steric alignment and of both RDCs and pseudocontact shifts caused by paramagnetic alignment, and found that, despite the substantial differences, they contain a similar amount of information. Furthermore, using several synthetic tests we find that both sets of data are equally good towards recovering the major state(s) in conformational distributions.

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Acknowledgments

This work has been supported by Ente Cassa di Risparmio di Firenze, MIUR PRIN 2012SK7ASN, NIH Grant GM065334, European Commission projects BioMedBridges No. 284209, pNMR No. 317127, and Instruct, part of the European Strategy Forum on Research Infrastructures (ESFRI) and supported by national member subscriptions. Specifically, we thank the EU ESFRI Instruct Core Centre CERM, Italy.

Conflict of interest

The authors declare that they have no conflict of interest.

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This article does not contain any studies with human participants or animals performed by any of the authors.

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Authors and Affiliations

  1. Center for Magnetic Resonance (CERM), University of Florence, Via L. Sacconi 6, 50019, Sesto Fiorentino, Italy

    Witold Andrałojć, Claudio Luchinat, Giacomo Parigi & Enrico Ravera

  2. Department of Chemistry and Biochemistry, Center for Biomolecular Structure and Organization, University of Maryland, College Park, MD, 20742, USA

    Konstantin Berlin & David Fushman

  3. Department of Chemistry “Ugo Schiff”, University of Florence, Via della Lastruccia 3, 50019, Sesto Fiorentino, Italy

    Claudio Luchinat, Giacomo Parigi & Enrico Ravera

  4. Istituto per le Applicazioni del Calcolo, Sezione di Firenze, CNR, Via Madonna del Piano 10, 50019, Sesto Fiorentino, Italy

    Luca Sgheri

Authors
  1. Witold Andrałojć
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  2. Konstantin Berlin
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  3. David Fushman
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  4. Claudio Luchinat
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  5. Giacomo Parigi
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  7. Luca Sgheri
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Correspondence to Claudio Luchinat.

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Andrałojć, W., Berlin, K., Fushman, D. et al. Information content of long-range NMR data for the characterization of conformational heterogeneity. J Biomol NMR 62, 353–371 (2015). https://doi.org/10.1007/s10858-015-9951-6

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  • DOI: https://doi.org/10.1007/s10858-015-9951-6

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