DOI > 10.5291/ILL-DATA.9-13-984

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Title

New methodological approach for MP/detergent structure modeling

Abstract

The structural study of membrane proteins (MPs) is a challenge in biology because it is highly dependent on the amphiphilic environment (e.g. detergents) allowing MP stabilization and crystallization, especially in crystallography. The description of the detergent behavior around a MP (corona steric hindrance, specific interactions with MPs) could be useful to select the suitable detergents for MP biochemistry and structural biology. Up to now, detergent modeling is possible from SAXS data only using the MP atomic 3D-structure. The aim of our project is to propose a new methodological approach whe the MP atomic structure is unknown, which is generally the case. We propose to make a proof of principle on the ShuA/OG complex. Based on SEC-SANS measurements at multiple contrasts of the complex, we will be able, (i) to run DANVILLE and MONSA in order to get a low-resolution model of the whole complex; (ii) by contrast matching OG, to extract an ab initio low-resolution envelop for ShuA alone. These two strategies should allow us, with additional SEC-SAXS data of the whole complex, to use MEMPROT and/or molecular dynamics simulations to model the detergent corona around any MP structure

Experimental Report

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Data Citation

The recommended format for citing this dataset in a research publication is in the following format:

Bonneté; COMBET Sophie; Alexandros Koutsioubas; MARTEL Anne and POZZA Alexandre. (2021). New methodological approach for MP/detergent structure modeling. Institut Laue-Langevin (ILL) doi:10.5291/ILL-DATA.9-13-984

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