We introduce a quantum mechanics/molecular mechanics model of the oxygen-evolving complex of photosystem II in the S1Mn4(IV,III,IV,III) state, where Ca2+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. © 2011 American Chemical Society.

Luber, S., Rivalta, I., Umena, Y., Kawakami, K., Shen, J., Kamiya, N., et al. (2011). S1-state model of the O2-evolving complex of photosystem II. BIOCHEMISTRY, 50(29), 6308-6311 [10.1021/bi200681q].

S1-state model of the O2-evolving complex of photosystem II

Rivalta, Ivan;
2011

Abstract

We introduce a quantum mechanics/molecular mechanics model of the oxygen-evolving complex of photosystem II in the S1Mn4(IV,III,IV,III) state, where Ca2+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. © 2011 American Chemical Society.
2011
Luber, S., Rivalta, I., Umena, Y., Kawakami, K., Shen, J., Kamiya, N., et al. (2011). S1-state model of the O2-evolving complex of photosystem II. BIOCHEMISTRY, 50(29), 6308-6311 [10.1021/bi200681q].
Luber, Sandra*; Rivalta, Ivan; Umena, Yasufumi; Kawakami, Keisuke; Shen, Jian-Ren; Kamiya, Nobuo; Brudvig, Gary W.; Batista, Victor S.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11585/673908
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