DFT calculations within the low oxidation state (LOS) framework reveal that the Ox ligand in the S₃ state of photosystem II is conditionally stabilised, appearing under Mn1–ligand restraints and vanishing when they are relaxed. This finding provides a consistent explanation for the differing crystallographic and cryo-EM observations.
A. Ariafard, M. Longhurst, G. F. Swiegers and R. Stranger, Chem. Commun., 2026, Accepted Manuscript , DOI: 10.1039/D5CC05959C
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