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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

The S 1 → S 2 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 S 1 → S 2 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:
 [1] ;  [1] ;  [1] ;  [1]
  1. Yale Univ., New Haven, CT (United States)
Publication Date:
Grant/Contract Number:
SC0001423; FG02-05ER15646; FG0205ER15646; DESC0001423
Type:
Published Article
Journal Name:
Biochemistry
Additional Journal Information:
Journal Volume: 53; Journal Issue: 44; Journal ID: ISSN 0006-2960
Publisher:
American Chemical Society (ACS)
Research Org:
Yale Univ., New Haven, CT (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
59 BASIC BIOLOGICAL SCIENCES; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
OSTI Identifier:
1163622
Alternate Identifier(s):
OSTI ID: 1345614