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 journalArticle

23 Citations (Scopus)

Abstract

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
Volume623
DOIs
Publication statusPublished - Mar 2 2015

Fingerprint

X ray lasers
Photosystem II Protein Complex
Free electron lasers
free electron lasers
Protonation
Oxygen
damage
oxygen
x rays
Crystallography
crystallography
Hydrogen
hydrogen atoms
Ions
Atoms
ions

ASJC Scopus subject areas

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

Cite this

Theoretical studies of the damage-free S1 structure of the CaMn4O5 cluster in 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. 623, 02.03.2015, p. 1-7.

Research output: Contribution to journalArticle

@article{f503aa232b91402abef11e774719103b,
title = "Theoretical studies of the damage-free S1 structure of the CaMn4O5 cluster in oxygen-evolving complex of photosystem II",
abstract = "The structure of the oxygen evolving complex (OEC) of photosystem II (PSII) was recently analyzed by crystallography at 1.95 {\AA} 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.",
author = "Mitsuo Shoji and Hiroshi Isobe and Shusuke Yamanaka and Michihiro Suga and Fusamichi Akita and Jian-Ren Shen and Kizashi Yamaguchi",
year = "2015",
month = "3",
day = "2",
doi = "10.1016/j.cplett.2015.01.030",
language = "English",
volume = "623",
pages = "1--7",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",

}

TY - JOUR

T1 - Theoretical studies of the damage-free S1 structure of the CaMn4O5 cluster in oxygen-evolving complex of photosystem II

AU - Shoji, Mitsuo

AU - Isobe, Hiroshi

AU - Yamanaka, Shusuke

AU - Suga, Michihiro

AU - Akita, Fusamichi

AU - Shen, Jian-Ren

AU - Yamaguchi, Kizashi

PY - 2015/3/2

Y1 - 2015/3/2

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=84944180431&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84944180431&partnerID=8YFLogxK

U2 - 10.1016/j.cplett.2015.01.030

DO - 10.1016/j.cplett.2015.01.030

M3 - Article

VL - 623

SP - 1

EP - 7

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

ER -