Crystallographic Data Support the Carousel Mechanism of Water Supply to the Oxygen-Evolving Complex of Photosystem II

Wang, Jimin; Askerka, Mikhail; Brudvig, Gary W.; Batista, Victor S.

doi:10.1021/acsenergylett.7b00750

Title: Crystallographic Data Support the Carousel Mechanism of Water Supply to the Oxygen-Evolving Complex of Photosystem II

Journal Article · Tue Sep 12 00:00:00 EDT 2017 · ACS Energy Letters

DOI:https://doi.org/10.1021/acsenergylett.7b00750· OSTI ID:1390663

Wang, Jimin ^[1]; Askerka, Mikhail ^[2];

^[2];

^[2]

Department of Molecular Biophysics and Biochemistry, Yale University, New Haven, Connecticut 06520-8114, United States
Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107, United States

Photosystem II (PSII) oxidizes water to produce oxygen through a four-step photocatalytic cycle. Understanding PSII structure–function relations is important for the development of biomimetic photocatalytic systems. The quantum mechanics/molecular mechanics (QM/MM) analysis of substrate water binding to the oxygen-evolving complex (OEC) has suggested a rearrangement of water ligands in a carousel mechanism around a key Mn center. Here, we find that the most recently reported X-ray free-electron laser (XFEL) crystallographic data obtained for the dark-stable S₁ state and the doubly flashed S₃ state at 2.25 Å resolution support the carousel mechanism. The features in the XFEL data and QM/MM model-simulated difference Fourier maps suggest that water displacement may occur from the so-called “narrow” channel, resulting in binding of a new water molecule to the OEC, and thus provide new insights into the nature of rearrangements of water ligands along the catalytic cycle before O=O bond formation.

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Research Organization:: Yale Univ., New Haven, CT (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Inst. of Health (NIH) (United States)

Grant/Contract Number:: SC0001423, FG02- 05ER15646; FG02-05ER15646; SC0001423; P01 GM022778

OSTI ID:: 1390663

Alternate ID(s):: OSTI ID: 1507570

Journal Information:: ACS Energy Letters, Journal Name: ACS Energy Letters Vol. 2 Journal Issue: 10; ISSN 2380-8195

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 52 works

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