Structural Changes in the Oxygen-Evolving Complex of Photosystem II Induced by the S 1 to S 2 Transition: A Combined XRD and QM/MM Study
Abstract
The S1 → S2 transition of the oxygen-evolving complex (OEC) of photosystem II does not involve the transfer of a proton to the lumen and occurs at cryogenic temperatures. Therefore, it is commonly thought to involve only Mn oxidation without any significant change in the structure of the OEC. Here, we analyze structural changes upon the S1 → S2 transition, as revealed by quantum mechanics/molecular mechanics methods and the isomorphous difference Fourier method applied to serial femtosecond X-ray diffraction data. Lastly, we find that the main structural change in the OEC is in the position of the dangling Mn and its coordination environment.
- Authors:
-
- Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107, United States
- Department of Molecular Biophysics and Biochemistry, Yale University, New Haven, Connecticut 06520-8114, United States
- Publication Date:
- Research Org.:
- Yale Univ., New Haven, CT (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1163622
- Alternate Identifier(s):
- OSTI ID: 1345614
- Grant/Contract Number:
- FG0205ER15646; DESC0001423; SC0001423; FG02-05ER15646
- Resource Type:
- Published Article
- Journal Name:
- Biochemistry
- Additional Journal Information:
- Journal Name: Biochemistry Journal Volume: 53 Journal Issue: 44; Journal ID: ISSN 0006-2960
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 59 BASIC BIOLOGICAL SCIENCES; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Askerka, Mikhail, Wang, Jimin, Brudvig, Gary W., and Batista, Victor S. Structural Changes in the Oxygen-Evolving Complex of Photosystem II Induced by the S 1 to S 2 Transition: A Combined XRD and QM/MM Study. United States: N. p., 2014.
Web. doi:10.1021/bi5011915.
Askerka, Mikhail, Wang, Jimin, Brudvig, Gary W., & Batista, Victor S. Structural Changes in the Oxygen-Evolving Complex of Photosystem II Induced by the S 1 to S 2 Transition: A Combined XRD and QM/MM Study. United States. https://doi.org/10.1021/bi5011915
Askerka, Mikhail, Wang, Jimin, Brudvig, Gary W., and Batista, Victor S. Thu .
"Structural Changes in the Oxygen-Evolving Complex of Photosystem II Induced by the S 1 to S 2 Transition: A Combined XRD and QM/MM Study". United States. https://doi.org/10.1021/bi5011915.
@article{osti_1163622,
title = {Structural Changes in the Oxygen-Evolving Complex of Photosystem II Induced by the S 1 to S 2 Transition: A Combined XRD and QM/MM Study},
author = {Askerka, Mikhail and Wang, Jimin and Brudvig, Gary W. and Batista, Victor S.},
abstractNote = {The S1 → S2 transition of the oxygen-evolving complex (OEC) of photosystem II does not involve the transfer of a proton to the lumen and occurs at cryogenic temperatures. Therefore, it is commonly thought to involve only Mn oxidation without any significant change in the structure of the OEC. Here, we analyze structural changes upon the S1 → S2 transition, as revealed by quantum mechanics/molecular mechanics methods and the isomorphous difference Fourier method applied to serial femtosecond X-ray diffraction data. Lastly, we find that the main structural change in the OEC is in the position of the dangling Mn and its coordination environment.},
doi = {10.1021/bi5011915},
journal = {Biochemistry},
number = 44,
volume = 53,
place = {United States},
year = {Thu Oct 30 00:00:00 EDT 2014},
month = {Thu Oct 30 00:00:00 EDT 2014}
}
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