title: Hydrocarbon chain packing modes in lipids: effect of altered sub-cell dimensions and chain rotation.
abstract: The lateral hydrocarbon chain packing modes of lipids have been described in terms of specific hydrocarbon sub-cells as deduced from single crystal structural studies. To understand the changes in hydrocarbon chain packing in lipid bilayers induced by variations in temperature, hydration, ion-binding, etc., we have examined the effect on the calculated X-ray diffraction pattern of (a) systematic variations in the dimensions of the hydrocarbon sub-cell and (b) the effect of chain rotation at fixed lattice sites. For the O perpendicular (orthorhombic) sub-cell, the a and b sub-cell parameters were varied from as = 4.96 to 4.85 A and bs = 7.42 to 8.40 A in six steps and the positions (s = 2 sin theta/lambda) and intensities (Icalc = F2) of the strong sub-cell reflections calculated. In this way, the conversion of the O perpendicular sub-cell (with either fixed chain orientations or simulated chain rotation) to the hexagonal (H) sub-cell (with chain rotation) was followed. Notably, the two strong reflections characteristic of the O perpendicular sub-cell at 4.12 A (110) and 3.71 A (020) show progressive shifts in position and intensity, finally merging to give the strong (O1O) reflection at 4.2 A characteristic of the hexagonal sub-cell. Similar calculations were performed for the orthorhombic (O' perpendicular) and monoclinic (M parallel) sub-cells. This approach can be used to analyze changes in the X-ray diffraction data due to modifications of the hydrocarbon chain packing modes characteristic of simple and complex lipids.
authors.affiliation: Department of Biophysics, Boston University School of Medicine, Housman Medical Research Center, MA 02118.
authors.forename: P R
authors.initials: PR
authors.lastname: Maulik
authors.forename: M J
authors.initials: MJ
authors.lastname: Ruocco
authors.forename: G G
authors.initials: GG
authors.lastname: Shipley
mesh_terms: D006838:Hydrocarbons / Q000737:chemistry*; D008055:Lipids / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D012399:Rotation; D014961:X-Ray Diffraction
chemical_list: D006838:Hydrocarbons; D008055:Lipids