Journal of Biomolecular NMR

, Volume 62, Issue 3, pp 353–371 | Cite as

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

  • Witold Andrałojć
  • Konstantin Berlin
  • David Fushman
  • Claudio Luchinat
  • Giacomo Parigi
  • Enrico Ravera
  • Luca Sgheri
Article

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.

Keywords

Paramagnetic NMR Residual dipolar couplings Two-domain proteins Protein mobility Conformational variability 

Notes

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.

Compliance with ethical standard

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

Supplementary material

10858_2015_9951_MOESM1_ESM.docx (1.9 mb)
Supplementary material 1 (DOCX 1902 kb)

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© Springer Science+Business Media Dordrecht 2015

Authors and Affiliations

  • Witold Andrałojć
    • 1
  • Konstantin Berlin
    • 2
  • David Fushman
    • 2
  • Claudio Luchinat
    • 1
    • 3
  • Giacomo Parigi
    • 1
    • 3
  • Enrico Ravera
    • 1
    • 3
  • Luca Sgheri
    • 4
  1. 1.Center for Magnetic Resonance (CERM)University of FlorenceSesto FiorentinoItaly
  2. 2.Department of Chemistry and Biochemistry, Center for Biomolecular Structure and OrganizationUniversity of MarylandCollege ParkUSA
  3. 3.Department of Chemistry “Ugo Schiff”University of FlorenceSesto FiorentinoItaly
  4. 4.Istituto per le Applicazioni del Calcolo, Sezione di FirenzeCNRSesto FiorentinoItaly

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