DFT calculations within the low oxidation state (LOS) framework reveal that the Ox ligand in the S3 state of photosystem II is conditionally stabilised, only 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, Advance Article , DOI: 10.1039/D5CC05959C
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