Extended Data Fig. 6: Protein-free lipid bilayer structure from CG-MD simulations of lipid composition 1.

(a) Compositions of the inner (left) and outer (right) leaflets over time during open-pore leaflet equilibration phase. (b) Snapshot of the outer tubule surface from the last frame from the production stage with solvent hidden (see Extended Data Fig. 1 for color coding). (c) Overall leaflet compositions calculated from production data. Relative to the WT CHMP1B-IST1 lipid composition 1 simulations (Table S7), there is stronger SDPC partitioning to the outer leaflet, stronger CHOL partitioning to the inner leaflet, and an inversion of the PIP₂ partitioning now to the inner rather than the outer leaflet. d-e) Full radial density (d) and tail angle data (e). Radial density profiles correspond to different segments of the lipid, color coded as shown on the CG representations at the left. See Extended Data Fig. 2 for color coding. Outer leaflet densities are drawn as solid lines; inner leaflet densities are drawn as dashed lines. Note y-axis scale varies by lipid type due to abundance. In the absence of the protein, lipids are relatively normally oriented and there is no extreme backflipping even by the polyunsaturated tail of SDPC. That tail remains slightly shifted away from the bilayer center due to its flexibility but does not show substantial density past the phosphate peak (compare to Extended Data Fig. 2a). Tail angle distributions (e) reflect this as well. Color scheme and line styles follow the same scheme as (d), and all distributions are normalized to 1. (f) Characterization of bilayer and leaflet thicknesses. Bilayer and leaflet thicknesses are shown in the center table, and mean locations of the midplane and glycerol planes are at the right. Data for graphs in a, d–f are available as source data.

Source data