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S1-state model of the O2-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 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.

SUBMITTER: Luber S 

PROVIDER: S-EPMC3139771 | biostudies-literature | 2011 Jul

REPOSITORIES: biostudies-literature

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

Luber Sandra S   Rivalta Ivan I   Umena Yasufumi Y   Kawakami Keisuke K   Shen Jian-Ren JR   Kamiya Nobuo N   Brudvig Gary W GW   Batista Victor S VS  

Biochemistry 20110627 29


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  ...[more]

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