Merging in-solution X-ray and neutron scattering data allows fine structural analysis of membrane-protein detergent complexes

Gaëtan Dias Mirandela, Giulia Tamburrino, Miloš T. Ivanović, Felix M. Strnad, Olwyn Byron, Tim Rasmussen, Paul A. Hoskisson, Jochen S. Hub, Ulrich Zachariae, Frank Gabel, Arnaud Javelle

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Abstract

In-solution small angle X-ray and neutron scattering (SAXS/SANS) have become popular methods to characterize the structure of membrane proteins, solubilized by either detergents or nanodiscs. SANS studies of protein-detergent complexes usually require deuterium-labelled proteins or detergents, which in turn often lead to problems in their expression or purification. Here, we report an approach whose novelty is the combined analysis of SAXS and SANS data from an unlabeled membrane protein complex in solution in two complementary ways. Firstly, an explicit atomic analysis, including both protein and detergent molecules, using the program WAXSiS which has been adapted to predict SANS data. Secondly, the use of MONSA which allows to discriminate between detergent head- and tail-groups in an ab initio approach. Our approach is readily applicable to any detergent-solubilized protein and provides more detailed structural information on protein-detergent complexes from unlabeled samples than SAXS or SANS alone.
Original languageEnglish
Pages (from-to)3910–3914
Number of pages5
JournalJournal of Physical Chemistry Letters
Volume9
Issue number14
Early online date25 Jun 2018
DOIs
Publication statusPublished - 25 Jun 2018

Fingerprint

detergents
Detergents
Neutron scattering
X ray scattering
Merging
structural analysis
Structural analysis
Membrane Proteins
neutron scattering
membranes
proteins
Proteins
Membranes
scattering
x rays
Deuterium
purification
Purification
deuterium
Molecules

Keywords

  • membrane transporter
  • WAXSiS
  • structural biology
  • small angle scattering data analysis
  • protein biophysical characterization
  • molecular dynamic simulation

Cite this

Dias Mirandela, Gaëtan ; Tamburrino, Giulia ; Ivanović, Miloš T. ; Strnad, Felix M. ; Byron, Olwyn ; Rasmussen, Tim ; Hoskisson, Paul A. ; Hub, Jochen S. ; Zachariae, Ulrich ; Gabel, Frank ; Javelle, Arnaud. / Merging in-solution X-ray and neutron scattering data allows fine structural analysis of membrane-protein detergent complexes. In: Journal of Physical Chemistry Letters. 2018 ; Vol. 9, No. 14. pp. 3910–3914.
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abstract = "In-solution small angle X-ray and neutron scattering (SAXS/SANS) have become popular methods to characterize the structure of membrane proteins, solubilized by either detergents or nanodiscs. SANS studies of protein-detergent complexes usually require deuterium-labelled proteins or detergents, which in turn often lead to problems in their expression or purification. Here, we report an approach whose novelty is the combined analysis of SAXS and SANS data from an unlabeled membrane protein complex in solution in two complementary ways. Firstly, an explicit atomic analysis, including both protein and detergent molecules, using the program WAXSiS which has been adapted to predict SANS data. Secondly, the use of MONSA which allows to discriminate between detergent head- and tail-groups in an ab initio approach. Our approach is readily applicable to any detergent-solubilized protein and provides more detailed structural information on protein-detergent complexes from unlabeled samples than SAXS or SANS alone.",
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Merging in-solution X-ray and neutron scattering data allows fine structural analysis of membrane-protein detergent complexes. / Dias Mirandela, Gaëtan; Tamburrino, Giulia; Ivanović, Miloš T.; Strnad, Felix M.; Byron, Olwyn; Rasmussen, Tim; Hoskisson, Paul A.; Hub, Jochen S.; Zachariae, Ulrich; Gabel, Frank; Javelle, Arnaud.

In: Journal of Physical Chemistry Letters, Vol. 9, No. 14, 25.06.2018, p. 3910–3914.

Research output: Contribution to journalArticle

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AU - Dias Mirandela, Gaëtan

AU - Tamburrino, Giulia

AU - Ivanović, Miloš T.

AU - Strnad, Felix M.

AU - Byron, Olwyn

AU - Rasmussen, Tim

AU - Hoskisson, Paul A.

AU - Hub, Jochen S.

AU - Zachariae, Ulrich

AU - Gabel, Frank

AU - Javelle, Arnaud

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AB - In-solution small angle X-ray and neutron scattering (SAXS/SANS) have become popular methods to characterize the structure of membrane proteins, solubilized by either detergents or nanodiscs. SANS studies of protein-detergent complexes usually require deuterium-labelled proteins or detergents, which in turn often lead to problems in their expression or purification. Here, we report an approach whose novelty is the combined analysis of SAXS and SANS data from an unlabeled membrane protein complex in solution in two complementary ways. Firstly, an explicit atomic analysis, including both protein and detergent molecules, using the program WAXSiS which has been adapted to predict SANS data. Secondly, the use of MONSA which allows to discriminate between detergent head- and tail-groups in an ab initio approach. Our approach is readily applicable to any detergent-solubilized protein and provides more detailed structural information on protein-detergent complexes from unlabeled samples than SAXS or SANS alone.

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