Global small-angle scattering data analysis of inverted hexagonal phases

J Appl Crystallogr. 2019 Mar 28;52(Pt 2):403-414. doi: 10.1107/S1600576719002760. eCollection 2019 Apr 1.

Abstract

A global analysis model has been developed for randomly oriented, fully hydrated, inverted hexagonal (HII) phases formed by many amphiphiles in aqueous solution, including membrane lipids. The model is based on a structure factor for hexagonally packed rods and a compositional model for the scattering length density, enabling also the analysis of positionally weakly correlated HII phases. Bayesian probability theory was used for optimization of the adjustable parameters, which allows parameter correlations to be retrieved in much more detail than standard analysis techniques and thereby enables a realistic error analysis. The model was applied to different phosphatidylethanolamines, including previously unreported HII data for diC14:0 and diC16:1 phosphatid-yl-ethanolamine. The extracted structural features include intrinsic lipid curvature, hydrocarbon chain length and area per lipid at the position of the neutral plane.

Keywords: Bayesian analysis; full-q-range analysis; intrinsic curvature; inverted hexagonal phases; phospholipids.

Grants and funding

This work was funded by Austrian Science Fund grant P27083-B20 to Georg Pabst.