Structure of the fully hydrated gel phase of dipalmitoylphosphatidylcholine

X-ray diffraction intensities for lamellar repeats, h = 1 to 7, and wide-angle x-ray scattering were measured for the gel phase of fully hydrated dipalmitoylphosphatidylcholine. A hybrid model, which represents the electron density along the lamellar repeat direction as a continuous function composed of constant strips and superimposed Gaussians, is defined. The data were used to determine the best parameters in hybrid models and also in the older strip models. The most successful results were obtained when the density of the methylene region was constrained to the value obtained from the wide-angle scattering. Further analysis utilized the lipid volume obtained from absolute specific volume measurements. Together with the fundamental relations derived in the previous paper, the electron density modeling yielded the headgroup volume (340 +/- 10 A3) and the methylene volume (25.3 +/- 0.2A3). The results were in agreement whether the hybrid model or the strip model was used and whether our data or the data of Torbet and Wilkins were used. Additional structural results, such as the area (45.9 +/- 2.0 A2) and the number of waters of hydration per lipid (10.6 +/- 2.0), required one additional piece of information, which we took to be the tilt angle theta, which is 30 +/- 3 degrees from other experiments in the literature. Absolute electron density profiles, which clearly indicate two features in the headgroup region, are presented. The analysis yielded an accurate value of F(0), which contributes to the continuous scattering transform F(X), which is also given.