On the guiding principles for lucid understanding of the damage-free S1 structure of the CaMn4O5 cluster in the oxygen evolving complex of photosystem II

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

doi:10.1016/j.cplett.2015.03.033

On the guiding principles for lucid understanding of the damage-free S₁ structure of the CaMn₄O₅ cluster in the 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 journal › Article › peer-review

21 Citations (Scopus)

Abstract

Several key concepts and geometrical rules for the Mn-Mn and Mn-O distances of the CaMn₄O₅ cluster in the oxygen evolving complex (OEC) of photosystem II (PSII) by previous and present theoretical calculations were examined for a clear understanding of the damage-free S₁ structure revealed by X-ray free electron laser (XFEL). A simple equation to estimate the Mn_a-Mn_b distance in relation to the Mn_a-O₍₅₎ distance was derived taking into consideration the Jahn-Teller (JT) effects for Mn centers, indicating that the XFEL structure is regarded as a slightly right-elongated quasi-central structure in contradiction to a right-opened structure proposed by the EXAFS measurements.

Original language	English
Pages (from-to)	44-52
Number of pages	9
Journal	Chemical Physics Letters
Volume	627
DOIs	https://doi.org/10.1016/j.cplett.2015.03.033
Publication status	Published - May 1 2015

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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On the guiding principles for lucid understanding of the damage-free S₁ structure of the CaMn₄O₅ cluster in the oxygen evolving complex of photosystem II. / Shoji, Mitsuo; Isobe, Hiroshi; Yamanaka, Shusuke; Suga, Michihiro ; Akita, Fusamichi ; Shen, Jian Ren; Yamaguchi, Kizashi.

In: Chemical Physics Letters, Vol. 627, 01.05.2015, p. 44-52.

Research output: Contribution to journal › Article › peer-review

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abstract = "Several key concepts and geometrical rules for the Mn-Mn and Mn-O distances of the CaMn4O5 cluster in the oxygen evolving complex (OEC) of photosystem II (PSII) by previous and present theoretical calculations were examined for a clear understanding of the damage-free S1 structure revealed by X-ray free electron laser (XFEL). A simple equation to estimate the Mna-Mnb distance in relation to the Mna-O(5) distance was derived taking into consideration the Jahn-Teller (JT) effects for Mn centers, indicating that the XFEL structure is regarded as a slightly right-elongated quasi-central structure in contradiction to a right-opened structure proposed by the EXAFS measurements.",

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