Extended Data Fig. 6: Time series of key distances in the Ca²⁺-binding site.

Plots shown are for five independent simulations for each of three simulation sets: (1) simulations of cytosol-open NCLX initiated with a Ca²⁺ ion in the binding pocket (blue traces); (2) simulations of matrix-open NCLX initiated with a Ca²⁺ ion in the binding pocket (orange traces); (3) simulations of matrix-open NCLX initiated with no Ca²⁺ ions in the binding pocket (black traces). All carboxylic acidic side chains, including those of D153 and D471, are deprotonated (negatively charged) in all simulations shown. Unsmoothed traces (thin lines) and smoothed traces (thick lines) are shown for all simulations. Time traces were smoothed using a moving average with a window size of 20 ns. See Methods.