Simulation data for "Assembly and lipid-gating of LRRC8A:D volume-regulated anion channels"

#1 #2 #3 #4 #5 #6 #7 #8 #9 #10 #11 #12 A Simulations #1-6 Simulations #7-8 Radius (Å) Radius (Å) Radius (Å) Radius (Å) Radius (Å) Radius (Å) - pore lipids+ pore lipids B D Restrained backbone (3 bound upright pore lipids) Unrestrained backbone (3 bound upright pore lipids) Unrestrained backbone (2 bound upright pore lipids) Unrestrained backbone (1 bound upright pore lipids) Unrestrained backbone (0 bound upright pore lipids) C Analysis of MD simulations. A) Time traces from backbone unrestrained simulations in 9:1 POPC:cholesterol membranes indicating the number of lipids that remain bound upright within the pore (grey) and the measured radius of the pore (Å) at the constriction site (salmon). The radius for a bare Cl– ion (1.8 Å) is indicated with a green line. Individual simulation replicates (#1 – 12) are plotted successively from top to bottom. B) Pore profiles determined across simulation frames for backbone unrestrained simulations in 9:1 POPC:cholesterol membranes. Pore radii (Å) are plotted as a function of z-position within the pore (Å), with pore lipids included (solid lines colored from blue to green with increasing simulation time) or excluded (gray lines) from the pore radius calculation. Individual simulation replicates (#1 – 6, top) and (#7-12, bottom) are plotted successively from left to right. C) Water occupancy calculated across unrestrained and restrained simulations separately and clustered by numbers of bound upright lipids in the pore, reported as the average number of water molecules within a grid of 1 Å3. D) Calculated distances between the centers of mass for the transmembrane regions of LRRC8D (chain F) and LRRC8A (chain A) (top) or between two LRRC8A subunits (chains A and B) (bottom). Data from each simulation are plotted as rolling averages computed over a moving 10-ns window. Distances are plotted for unrestrained simulations in 9:1 POPC:cholesterol membranes in grey, unrestrained simulations in POPC-only membranes in blue, and restrained simulation in 9:1 POPC:cholesterol membranes in salmon. The LRRC8D–LRRC8A distance in the starting cryo-EM structure (Conformation 1) is shown as a gray dashed line.