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A Spotlight on the Compatibility between XFEL and Ab Initio Structures of the Oxygen Evolving Complex in Photosystem II.
Journal article

A Spotlight on the Compatibility between XFEL and Ab Initio Structures of the Oxygen Evolving Complex in Photosystem II.

  • Narzi D Institute of Chemical Sciences and Engineering, École polytechnique fédérale de Lausanne, Av. F.-A. Forel 2, 1015, Lausanne, Switzerland.
  • Mattioli G <Istituto di Struttura della Materia del Consiglio Nazionale delle Ricerche, Via Salaria, Km. 29.300, 00016, Monterotondo (RM), Italy.
  • Bovi D Pangea Formazione s.r.l., via Gaspare Gozzi, 55, 00145, Rome, Italy.
  • Guidoni L Dipartimento di Scienze Fisiche e Chimiche, Università degli studi dell'Aquila, Via Vetoio (Coppito), 67100, L'Aquila, Italy.
  • 2017-03-26
Published in:
  • Chemistry (Weinheim an der Bergstrasse, Germany). - 2017
X-ray free-electron laser
density functional calculations
molecular dynamics
photosystem II
water splitting
English The Mn4 CaO5 cluster of photosystem II promotes a crucial step in the oxygenic photosynthesis, namely, the water-splitting reaction. The structure of such cluster in the S1 state of the Kok-Joliot's cycle has been recently resolved by femtosecond X-ray free-electron laser (XFEL) measurements. However, the XFEL results are characterized by appreciable discrepancies with previous X-ray diffraction (XRD), as well as with S1 models based on ab initio calculations. We provide here a unifying picture based on a combined set of DFT-based structures and molecular dynamics simulations of the S0 and S1 states. Our findings indicate that the XFEL results cannot be interpreted on the grounds of a single structure. A combination of two S1 stable isomers together with a minority contribution of the S0 state is necessary to reproduce XFEL results within 0.16 Å.
Language
  • English
Open access status
closed
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Persistent URL
https://sonar.ch/global/documents/282158
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