Understanding Two Different Structures in the Dark Stable State of the Oxygen-Evolving Complex of Photosystem II: Applicability of the Jahn-Teller Deformation Formula.

ABSTRACT: Tanaka et al. (J. Am. Chem. Soc., 2017, 139, 1718) recently reported the three-dimensional (3D) structure of the oxygen evolving complex (OEC) of photosystem II (PSII) by X-ray diffraction (XRD) using extremely low X-ray doses of 0.03 and 0.12 MGy. They observed two different 3D structures of the CaMn₄O₅ cluster with different hydrogen-bonding interactions in the S₁ state of OEC keeping the surrounding polypeptide frameworks of PSII the same. Our Jahn-Teller (JT) deformation formula based on large-scale quantum mechanics/molecular mechanics (QM/MM) was applied for these low-dose XRD structures, elucidating important roles of JT effects of the Mn^III ion for subtle geometric distortions of the CaMn₄O₅ clus

SUBMITTER: Shoji M 

PROVIDER: S-EPMC5861676 | biostudies-literature | 2018 Mar

REPOSITORIES: biostudies-literature