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Title: Structural changes in the S 3 state of the oxygen evolving complex in photosystem II

The S 3 state of the Mn 4CaO 5-cluster in photosystem II was investigated by DFT calculations and compared with EXAFS data. Considering previously proposed mechanism; a water molecule is inserted into an open coordination site of Mn upon S 2 to S 3 transition that becomes a substrate water, we examined if the water insertion is essential for the S 3 formation, or if one cannot eliminate other possible routes that do not require a water insertion at the S 3 stage. The novel S 3 state structure consisting of only short 2.7–2.8 Å MnMn distances was discussed.
Authors:
 [1] ; ORCiD logo [1] ;  [2] ;  [3] ;  [3] ;  [1]
  1. RIKEN, Saitama (Japan)
  2. Univ. of Tokyo, Tokyo (Japan)
  3. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Publication Date:
Grant/Contract Number:
AC02-05CH11231
Type:
Published Article
Journal Name:
Chemical Physics Letters
Additional Journal Information:
Journal Volume: 651; Journal Issue: C; Journal ID: ISSN 0009-2614
Publisher:
Elsevier
Research Org:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
OSTI Identifier:
1242561
Alternate Identifier(s):
OSTI ID: 1393042

Hatakeyama, Makoto, Ogata, Koji, Fujii, Katsushi, Yachandra, Vittal K., Yano, Junko, and Nakamura, Shinichiro. Structural changes in the S3 state of the oxygen evolving complex in photosystem II. United States: N. p., Web. doi:10.1016/j.cplett.2016.03.010.
Hatakeyama, Makoto, Ogata, Koji, Fujii, Katsushi, Yachandra, Vittal K., Yano, Junko, & Nakamura, Shinichiro. Structural changes in the S3 state of the oxygen evolving complex in photosystem II. United States. doi:10.1016/j.cplett.2016.03.010.
Hatakeyama, Makoto, Ogata, Koji, Fujii, Katsushi, Yachandra, Vittal K., Yano, Junko, and Nakamura, Shinichiro. 2016. "Structural changes in the S3 state of the oxygen evolving complex in photosystem II". United States. doi:10.1016/j.cplett.2016.03.010.
@article{osti_1242561,
title = {Structural changes in the S3 state of the oxygen evolving complex in photosystem II},
author = {Hatakeyama, Makoto and Ogata, Koji and Fujii, Katsushi and Yachandra, Vittal K. and Yano, Junko and Nakamura, Shinichiro},
abstractNote = {The S3 state of the Mn4CaO5-cluster in photosystem II was investigated by DFT calculations and compared with EXAFS data. Considering previously proposed mechanism; a water molecule is inserted into an open coordination site of Mn upon S2 to S3 transition that becomes a substrate water, we examined if the water insertion is essential for the S3 formation, or if one cannot eliminate other possible routes that do not require a water insertion at the S3 stage. The novel S3 state structure consisting of only short 2.7–2.8 Å MnMn distances was discussed.},
doi = {10.1016/j.cplett.2016.03.010},
journal = {Chemical Physics Letters},
number = C,
volume = 651,
place = {United States},
year = {2016},
month = {3}
}