Phillip Gatt, Dr. Simon Petrie, Prof. Rob Stranger and Prof. Ron J. Pace Rationalizing the 1.9 Å Crystal Structure of Photosystem II—A Remarkable Jahn–Teller Balancing Act Induced by a Single Proton Transfer Angewandte Chemie International Edition 51
Balancing act: DFT calculations show that the structures of the water-oxidizing complex in the two most recent single crystal XRD studies of photosystem II at 2.9 Å and 1.9 Å resolution are tautomers related by a single proton transfer. The anomalous oxygen species, O(5), weakly bound to four metal centers in the 1.9 Å structure (see picture) is identified as a substrate water molecule balanced between the Jahn–Teller axes of Mn(1), Mn(3), and Mn(4).
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