S 1-state model of the O 2-evolving complex of photosystem II

Sandra Luber; Ivan Rivalta; Yasufumi Umena; Keisuke Kawakami; Jian Ren Shen; Nobuo Kamiya; Gary W. Brudvig; Victor S. Batista

doi:10.1021/bi200681q

S ₁-state model of the O ₂-evolving complex of photosystem II

Sandra Luber, Ivan Rivalta, Yasufumi Umena, Keisuke Kawakami, Jian Ren Shen, Nobuo Kamiya, Gary W. Brudvig, Victor S. Batista

Research Institute for Interdisciplinary Science

Research output: Contribution to journal › Article

169 Citations (Scopus)

Abstract

We introduce a quantum mechanics/molecular mechanics model of the oxygen-evolving complex of photosystem II in the S ₁ Mn ₄(IV,III,IV,III) state, where Ca ²⁺ is bridged to manganese centers by the carboxylate moieties of D170 and A344 on the basis of the new X-ray diffraction (XRD) model recently reported at 1.9 Å resolution. The model is also consistent with high-resolution spectroscopic data, including polarized extended X-ray absorption fine structure data of oriented single crystals. Our results provide refined intermetallic distances within the Mn cluster and suggest that the XRD model most likely corresponds to a mixture of oxidation states, including species more reduced than those observed in the catalytic cycle of water splitting.

Original language	English
Pages (from-to)	6308-6311
Number of pages	4
Journal	Biochemistry
Volume	50
Issue number	29
DOIs	https://doi.org/10.1021/bi200681q
Publication status	Published - Jul 26 2011

ASJC Scopus subject areas

Biochemistry

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Luber, S., Rivalta, I., Umena, Y., Kawakami, K., Shen, J. R., Kamiya, N., Brudvig, G. W., & Batista, V. S. (2011). S ₁-state model of the O ₂-evolving complex of photosystem II. Biochemistry, 50(29), 6308-6311. https://doi.org/10.1021/bi200681q

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title = "S 1-state model of the O 2-evolving complex of photosystem II",

abstract = "We introduce a quantum mechanics/molecular mechanics model of the oxygen-evolving complex of photosystem II in the S 1 Mn 4(IV,III,IV,III) state, where Ca 2+ is bridged to manganese centers by the carboxylate moieties of D170 and A344 on the basis of the new X-ray diffraction (XRD) model recently reported at 1.9 {\AA} resolution. The model is also consistent with high-resolution spectroscopic data, including polarized extended X-ray absorption fine structure data of oriented single crystals. Our results provide refined intermetallic distances within the Mn cluster and suggest that the XRD model most likely corresponds to a mixture of oxidation states, including species more reduced than those observed in the catalytic cycle of water splitting.",

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AU - Luber, Sandra

AU - Rivalta, Ivan

AU - Umena, Yasufumi

AU - Kawakami, Keisuke

AU - Shen, Jian Ren

AU - Kamiya, Nobuo

AU - Brudvig, Gary W.

AU - Batista, Victor S.

PY - 2011/7/26

Y1 - 2011/7/26

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AB - We introduce a quantum mechanics/molecular mechanics model of the oxygen-evolving complex of photosystem II in the S 1 Mn 4(IV,III,IV,III) state, where Ca 2+ is bridged to manganese centers by the carboxylate moieties of D170 and A344 on the basis of the new X-ray diffraction (XRD) model recently reported at 1.9 Å resolution. The model is also consistent with high-resolution spectroscopic data, including polarized extended X-ray absorption fine structure data of oriented single crystals. Our results provide refined intermetallic distances within the Mn cluster and suggest that the XRD model most likely corresponds to a mixture of oxidation states, including species more reduced than those observed in the catalytic cycle of water splitting.

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