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 output: Contribution to journalArticlepeer-review

191 Citations (Scopus)


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 languageEnglish
Pages (from-to)6308-6311
Number of pages4
Issue number29
Publication statusPublished - Jul 26 2011

ASJC Scopus subject areas

  • Biochemistry


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