The Nature of the Short Oxygen-Oxygen Distance in the Mn4 CaO6 Complex of Photosystem II Crystals

The Journal of Physical Chemistry Letters
Manoj MandalHiroshi Ishikita

Abstract

The O···O distance for a typical H-bond is ∼2.8 Å, whereas the radiation-damage-free structures of photosystem II (PSII), obtained using the X-ray free electron laser (XFEL), shows remarkably short O···O distances of ∼2 Å in the oxygen-evolving Mn4CaO5/6 complex. Herein, we report the protonation/oxidation states of the short O···O atoms in the XFEL structures using a quantum mechanical/molecular mechanical approach. The O5···O6 distance of 1.9 Å is reproduced only when O6 is an unprotonated O radical (O•-) with Mn(IV)3Mn(III), i.e., the S3 state. The potential energy profile shows a barrier-less energy minimum region when O5···O6 = 1.90-2.05 Å (O•- ↓) or 2.05-2.20 Å (O•- ↑). Formation of such a short O5···O6 distance is not possible when O6 is OH- with Mn(IV)4. In the case in which the O5···O6 distance is 1.9 Å, it seems likely that the O radical species exists in the oxygen-evolving complex of the XFEL-S3 crystals.

References

Jul 7, 1995·Science·A WarshelP A Kollman
Apr 16, 1996·Proceedings of the National Academy of Sciences of the United States of America·T A RoelofsM P Klein
Apr 28, 2009·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Alexei A Stuchebrukhov
Jan 2, 2013·Proceedings of the National Academy of Sciences of the United States of America·Keisuke SaitoHiroshi Ishikita
Jun 8, 2013·Journal of the American Chemical Society·Per E M Siegbahn
Nov 29, 2013·Journal of the Royal Society, Interface·Hiroshi Ishikita, Keisuke Saito
Apr 30, 1998·The Journal of Physical Chemistry. B·A D MacKerellM Karplus
Jul 6, 2014·Nature Communications·Håkan NilssonJohannes Messinger
Mar 10, 2015·Annual Review of Plant Biology·Jian-Ren Shen
Oct 8, 2015·Nature Communications·Keisuke SaitoHiroshi Ishikita
Apr 30, 2016·The Journal of Physical Chemistry Letters·Tomohiro TakaokaHiroshi Ishikita
Jun 22, 2017·Journal of the American Chemical Society·Shin Nakamura, Takumi Noguchi
Mar 30, 2018·Nature Communications·Keisuke KawashimaHiroshi Ishikita
Jun 5, 2018·The Journal of Physical Chemistry Letters·Yulia PushkarMark C Palenik
Jul 18, 2018·Biochemistry·Keisuke KawashimaHiroshi Ishikita
Jul 29, 2019·Trends in Plant Science·Tanai Cardona, A William Rutherford
Sep 14, 2019·Physical Chemistry Chemical Physics : PCCP·Muhamed AminVictor Batista
Mar 7, 2020·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Simon PetrieRon J Pace
Mar 27, 2020·Annual Review of Biochemistry·Nicholas CoxWolfgang Lubitz
May 22, 2020·Proceedings of the National Academy of Sciences of the United States of America·Mohamed IbrahimJunko Yano
Sep 24, 2020·Physical Chemistry Chemical Physics : PCCP·Keisuke SaitoHiroshi Ishikita

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