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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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Gatt, Phillip; Petrie, Simon; Stranger, Robert; Pace, Ronald

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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 ox

dc.contributor.authorGatt, Phillip
dc.contributor.authorPetrie, Simon
dc.contributor.authorStranger, Robert
dc.contributor.authorPace, Ronald
dc.date.accessioned2015-12-10T23:34:23Z
dc.identifier.issn1433-7851
dc.identifier.urihttp://hdl.handle.net/1885/69415
dc.description.abstractBalancing 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 ox
dc.publisherWiley-VCH Verlag GMBH
dc.sourceAngewandte Chemie International Edition
dc.subjectKeywords: DFT calculation; Jahn-Teller; Metal centers; Oxygen species; Photosystem II; Photosystems; Single crystal XRD; Water molecule; Water splitting; water-oxidizing complex; Density functional theory; Manganese; Proton transfer; X ray diffraction; Jahn-Teller density functional calculations; photosystem II; water splitting; water-oxidizing complex; X-ray diffraction
dc.titleRationalizing the 1.9 Å crystal structure of photosystem II - a remarkable Jahn-Teller balancing act induced by a single proton transfer
dc.typeJournal article
local.description.notesImported from ARIES
local.identifier.citationvolume51
dc.date.issued2012
local.identifier.absfor030701 - Quantum Chemistry
local.identifier.ariespublicationf5625xPUB2016
local.type.statusPublished Version
local.contributor.affiliationGatt, Phillip, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationPetrie, Simon, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationStranger, Robert, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationPace, Ronald, College of Physical and Mathematical Sciences, ANU
local.description.embargo2037-12-31
local.bibliographicCitation.issue48
local.bibliographicCitation.startpage12025
local.bibliographicCitation.lastpage12028
local.identifier.doi10.1002/anie.201206316
local.identifier.absseo970103 - Expanding Knowledge in the Chemical Sciences
dc.date.updated2016-02-24T08:52:50Z
local.identifier.scopusID2-s2.0-84870034642
local.identifier.thomsonID000311705000018
CollectionsANU Research Publications

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