Rationalising the geometric variation between the a and b monomers in the 1.9 å crystal structure of photosystem II

Simon Petrie; Robert Stranger; Ron J. Pace

doi:10.1002/chem.201406419

Rationalising the geometric variation between the a and b monomers in the 1.9 å crystal structure of photosystem II

Simon Petrie, Robert Stranger^*, Ron J. Pace

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

18 Citations (Scopus)

Abstract

Density functional theory calculations are reported on a set of models of the water-oxidising complex (WOC) of photosystem II (PSII), exploring structural features revealed in the most recent (1.9 Å resolution) X-ray crystallographic studies of PSII. Crucially, we find that the variation in the Mn-Mn distances seen between the A and B monomers of this crystal structure can be entirely accounted for, in the low oxidation state (LOS) paradigm, by consideration of the interplay between two hydrogen-bonding interactions involving proximate amino acid residues with the oxo bridges of the WOC, that is, His337 with O3 (which leads to a general elongation in the Mn-Mn distances between Mn1, Mn2 and Mn3) and Arg357 with O2 (which results in a specific elongation of the Mn2-Mn3 distance).

Original language	English
Pages (from-to)	6780-6792
Number of pages	13
Journal	Chemistry - A European Journal
Volume	21
Issue number	18
DOIs	https://doi.org/10.1002/chem.201406419
Publication status	Published - 27 Apr 2015

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title = "Rationalising the geometric variation between the a and b monomers in the 1.9 {\aa} crystal structure of photosystem II",

abstract = "Density functional theory calculations are reported on a set of models of the water-oxidising complex (WOC) of photosystem II (PSII), exploring structural features revealed in the most recent (1.9 {\AA} resolution) X-ray crystallographic studies of PSII. Crucially, we find that the variation in the Mn-Mn distances seen between the A and B monomers of this crystal structure can be entirely accounted for, in the low oxidation state (LOS) paradigm, by consideration of the interplay between two hydrogen-bonding interactions involving proximate amino acid residues with the oxo bridges of the WOC, that is, His337 with O3 (which leads to a general elongation in the Mn-Mn distances between Mn1, Mn2 and Mn3) and Arg357 with O2 (which results in a specific elongation of the Mn2-Mn3 distance).",

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AU - Petrie, Simon

AU - Stranger, Robert

AU - Pace, Ron J.

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Y1 - 2015/4/27

N2 - Density functional theory calculations are reported on a set of models of the water-oxidising complex (WOC) of photosystem II (PSII), exploring structural features revealed in the most recent (1.9 Å resolution) X-ray crystallographic studies of PSII. Crucially, we find that the variation in the Mn-Mn distances seen between the A and B monomers of this crystal structure can be entirely accounted for, in the low oxidation state (LOS) paradigm, by consideration of the interplay between two hydrogen-bonding interactions involving proximate amino acid residues with the oxo bridges of the WOC, that is, His337 with O3 (which leads to a general elongation in the Mn-Mn distances between Mn1, Mn2 and Mn3) and Arg357 with O2 (which results in a specific elongation of the Mn2-Mn3 distance).

AB - Density functional theory calculations are reported on a set of models of the water-oxidising complex (WOC) of photosystem II (PSII), exploring structural features revealed in the most recent (1.9 Å resolution) X-ray crystallographic studies of PSII. Crucially, we find that the variation in the Mn-Mn distances seen between the A and B monomers of this crystal structure can be entirely accounted for, in the low oxidation state (LOS) paradigm, by consideration of the interplay between two hydrogen-bonding interactions involving proximate amino acid residues with the oxo bridges of the WOC, that is, His337 with O3 (which leads to a general elongation in the Mn-Mn distances between Mn1, Mn2 and Mn3) and Arg357 with O2 (which results in a specific elongation of the Mn2-Mn3 distance).

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KW - hydrogen bonding

KW - manganese

KW - photosynthesis

KW - photosystem II

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DO - 10.1002/chem.201406419

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EP - 6792

JO - Chemistry - A European Journal

JF - Chemistry - A European Journal

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Rationalising the geometric variation between the a and b monomers in the 1.9 å crystal structure of photosystem II

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