Extended Data Fig. 7: Frequency distributions of key distances in the Ca²⁺-binding site and a comparison between experimental structures and MD simulations.

a, Distributions are computed across five independent simulations for each of two simulation sets: (left) simulations of cytosol-facing NCLX initiated with a Ca²⁺ ion in the binding pocket(blue curves); (right) simulations of matrix-facing NCLX initiated with a Ca²⁺ ion in the binding pocket (orange curves) (see Methods). All aspartate and glutamate residues are charged in all simulations shown. b, Comparison of Ca²⁺-coordinating residues in cryo-EM structures and MD simulations. Left: superposition of the cryo-EM structure of NCLX in a cytosol-facing conformation onto a representative frame from MD simulations. Right: superposition of the cryo-EM structure of NCLX in a matrix-facing conformation onto a representative frame from MD simulations.