Rationalizing the 1.9Aa Crystal Structure of Photosystem II-A Remarkable Jahn-Teller Balancing Act Induced by a Single Proton Transfer

Rationalizing the 1.9Aa Crystal Structure of Photosystem II-A Remarkable Jahn-Teller Balancing Act Induced by a Single Proton Transfer

Balancing act: DFT calculations show that the structures of the water-oxidizing complex in the two most recent single crystal XRD studies of photosystemII at 2.9Aa and 1.9Aa resolution are tautomers related by a single proton transfer. The anomalous oxygen species, O(5), weakly bound to four metal c...

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Veröffentlicht in:Angewandte Chemie International Edition 2012-11, Vol.51 (48), p.12025-12028
Hauptverfasser: Gatt, Phillip, Petrie, Simon, Stranger, Rob, Pace, Ron J
Format: Artikel
Sprache:eng
Schlagworte:
Balancing
Crystal structure
Mathematical analysis
Pictures
Single crystals
Tautomers
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Zusammenfassung:Balancing act: DFT calculations show that the structures of the water-oxidizing complex in the two most recent single crystal XRD studies of photosystemII at 2.9Aa and 1.9Aa resolution are tautomers related by a single proton transfer. The anomalous oxygen species, O(5), weakly bound to four metal centers in the 1.9Aa structure (see picture) is identified as a substrate water molecule balanced between the Jahn-Teller axes of Mn(1), Mn(3), and Mn(4).
ISSN:1433-7851
1521-3773
DOI:10.1002/anie.201206316