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用于膜蛋白溶液结构表征的十二烷基硫酸钠和二癸基磷脂酰胆碱胶束小角X射线散射数据的分析与建模

Analysis and modeling of SDS and DPC micelle SAXS data for membrane protein solution structure characterization.

作者信息

Pozza Alexandre, Bonneté Françoise

机构信息

Laboratoire de Biologie Physico-Chimique des Protéines Membranaires (IBPC), Université Paris Cité, CNRS, Paris F-75005, France.

出版信息

Data Brief. 2023 Jan 20;47:108915. doi: 10.1016/j.dib.2023.108915. eCollection 2023 Apr.

Abstract

Herein, we present analysis and analytical modeling of Small Angle X-ray Scattering (SAXS) data on two surfactants forming micelles (i.e., sodium dodecyl sulfate and dodecyl phosphocholine) and used for the study in solution of mTSPO, the translocator membrane protein from , as supporting data of the research article published in Biochimie (Combet et al., 2022). For both surfactants, concentration series were measured at two Synchrotron SAXS-beamlines. After reduction, buffer subtraction and water calibration of the data, SAXS curves were normalized to surfactant concentration to highlight possible changes in micelle shape or presence of inter-micellar weak interactions. They were then analyzed in terms of radius of gyration ( ), absolute forward intensity () to access the surfactant aggregation number ) and pair-distance distribution function (), which gives information on the shape and dimensions of the micelles. Finally, an analytical modeling using SasView - a SAS analysis software package (https://www.sasview.org/) - was performed to describe structural features of the two surfactant micelles at a concentration at which no change in the micelle shape nor weak interactions are observed. A core-shell ellipsoidal model was used to fit the SAXS curves, which provided geometrical parameters of the micelles (equatorial and polar radii, shell thickness) and also scattering length densities (SLD) of both the hydrophobic core and the hydrophilic shell. Hydration of polar heads into the micelle shell could be estimated from micelle volume calculations ( and ). These parameters are particularly useful when modeling SAXS curves of membrane protein-surfactant complexes as described in Combet et al. (2022).

摘要

在此,我们展示了对两种形成胶束的表面活性剂(即十二烷基硫酸钠和十二烷基磷酸胆碱)的小角X射线散射(SAXS)数据的分析和分析模型,这些表面活性剂用于研究来自[具体来源]的转位膜蛋白mTSPO在溶液中的情况,作为发表在《生物化学》(Combet等人,2022年)上的研究文章的支持数据。对于这两种表面活性剂,在两个同步加速器SAXS光束线上测量了浓度系列。在对数据进行还原、扣除缓冲液和水校准后,将SAXS曲线归一化为表面活性剂浓度,以突出胶束形状的可能变化或胶束间弱相互作用的存在。然后根据回转半径()、绝对前向强度()来分析,以获取表面活性剂聚集数()和对距离分布函数(),该函数给出了胶束的形状和尺寸信息。最后,使用SasView - 一个SAS分析软件包(https://www.sasview.org/)进行分析建模,以描述在未观察到胶束形状变化和弱相互作用的浓度下两种表面活性剂胶束的结构特征。使用核壳椭球模型来拟合SAXS曲线,该模型提供了胶束的几何参数(赤道半径和极半径、壳厚度)以及疏水核和亲水壳的散射长度密度(SLD)。极性头部向胶束壳层的水合作用可以通过胶束体积计算(和)来估计。如Combet等人(2022年)所述,这些参数在对膜蛋白 - 表面活性剂复合物的SAXS曲线进行建模时特别有用。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/50bf/9898585/3804f089212d/gr1.jpg

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