Rationalizing the 1.9 Å crystal structure of photosystem II-A remarkable Jahn-Teller balancing act induced by a single proton transfer

Phillip Gatt; Simon Petrie; Rob Stranger; Ron J. Pace

doi:10.1002/anie.201206316

Rationalizing the 1.9 Å crystal structure of photosystem II-A remarkable Jahn-Teller balancing act induced by a single proton transfer

Phillip Gatt, Simon Petrie, Rob Stranger^*, Ron J. Pace

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

77 Citations (Scopus)

Abstract

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).

Original language	English
Pages (from-to)	12025-12028
Number of pages	4
Journal	Angewandte Chemie - International Edition
Volume	51
Issue number	48
DOIs	https://doi.org/10.1002/anie.201206316
Publication status	Published - 26 Nov 2012

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10.1002/anie.201206316

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title = "Rationalizing the 1.9 {\AA} crystal structure of photosystem II-A remarkable Jahn-Teller balancing act induced by a single proton transfer",

abstract = "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 {\AA} and 1.9 {\AA} 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 {\AA} structure (see picture) is identified as a substrate water molecule balanced between the Jahn-Teller axes of Mn(1), Mn(3), and Mn(4).",

keywords = "X-ray diffraction, density functional calculations, photosystem II, water splitting, water-oxidizing complex",

author = "Phillip Gatt and Simon Petrie and Rob Stranger and Pace, \{Ron J.\}",

year = "2012",

month = nov,

day = "26",

doi = "10.1002/anie.201206316",

language = "English",

volume = "51",

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journal = "Angewandte Chemie - International Edition",

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T1 - Rationalizing the 1.9 Å crystal structure of photosystem II-A remarkable Jahn-Teller balancing act induced by a single proton transfer

AU - Gatt, Phillip

AU - Petrie, Simon

AU - Stranger, Rob

AU - Pace, Ron J.

PY - 2012/11/26

Y1 - 2012/11/26

N2 - 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).

AB - 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).

KW - X-ray diffraction

KW - density functional calculations

KW - photosystem II

KW - water splitting

KW - water-oxidizing complex

UR - https://www.scopus.com/pages/publications/84870034642

U2 - 10.1002/anie.201206316

DO - 10.1002/anie.201206316

M3 - Article

SN - 1433-7851

VL - 51

SP - 12025

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JO - Angewandte Chemie - International Edition

JF - Angewandte Chemie - International Edition

IS - 48

ER -

Rationalizing the 1.9 Å crystal structure of photosystem II-A remarkable Jahn-Teller balancing act induced by a single proton transfer

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