Theoretical studies of the damage-free S1 structure of the CaMn4O5 cluster in oxygen-evolving complex of photosystem II

Mitsuo Shoji, Hiroshi Isobe, Shusuke Yamanaka, Michihiro Suga, Fusamichi Akita, Jian Ren Shen, Kizashi Yamaguchi

Research output: Contribution to journalArticlepeer-review

28 Citations (Scopus)


The structure of the oxygen evolving complex (OEC) of photosystem II (PSII) was recently analyzed by crystallography at 1.95 Å resolution using X-ray free electron laser (XFEL), but the positions of hydrogen atoms were not determined. We have examined the XFEL structure theoretically under the assumption of four protonation cases. The spin densities obtained by the high-spin UB3LYP revealed that a partial internal reduction of the high-valent Mn ions in the CaMn4O4X(H2O)3Y cluster occurs for the O(5)(=X) = O2- case, entailing its protonation (X = OH-) in the XFEL structure.

Original languageEnglish
Pages (from-to)1-7
Number of pages7
JournalChemical Physics Letters
Publication statusPublished - Mar 2 2015

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry


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