Structure and dynamics of a nanodisc by integrating NMR, SAXS and SANS experiments with molecular dynamics simulations

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DOI

  • Tone Bengtsen, University of Copenhagen
  • ,
  • Viktor L. Holm, University of Copenhagen
  • ,
  • Lisbeth Ravnkilde Kjølbye
  • Søren R. Midtgaard, University of Copenhagen
  • ,
  • Nicolai Tidemand Johansen, University of Copenhagen
  • ,
  • Giulio Tesei, University of Copenhagen
  • ,
  • Sandro Bottaro, University of Copenhagen
  • ,
  • Birgit Schiøtt
  • Lise Arleth, University of Copenhagen
  • ,
  • Kresten Lindorff-Larsen, University of Copenhagen

Nanodiscs are membrane mimetics that consist of a protein belt surrounding a lipid bilayer, and are broadly used for characterization of membrane proteins. Here, we investigate the structure, dynamics and biophysical properties of two small nanodiscs, MSP1D1ΔH5 and ΔH4H5. We combine our SAXS and SANS experiments with molecular dynamics simulations and previously obtained NMR and EPR data to derive and validate a conformational ensemble that represents the structure and dynamics of the nanodisc. We find that it displays conformational heterogeneity with various elliptical shapes, and with substantial differences in lipid ordering in the centre and rim of the discs. Together, our results reconcile previous apparently conflicting observations about the shape of nanodiscs, and pave the way for future integrative studies of larger complex systems such as membrane proteins embedded in nanodiscs.

Original languageEnglish
Article numbere56518
JournaleLife
Volume9
Number of pages22
ISSN2050-084X
DOIs
Publication statusPublished - 2020

    Research areas

  • E. coli, lipids, membrane structure, molecular biophysics, molecular simulations, NMR, SANS, SAXS, structural biology

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