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首页> 外文期刊>Angewandte Chemie >Resolving the Differences Between the 1.9 angstrom and 1.95 angstrom Crystal Structures of Photosystem II: A Single Proton Relocation Defines Two Tautomeric Forms of the Water-Oxidizing Complex
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Resolving the Differences Between the 1.9 angstrom and 1.95 angstrom Crystal Structures of Photosystem II: A Single Proton Relocation Defines Two Tautomeric Forms of the Water-Oxidizing Complex

机译：解决光系统II的1.9埃和1.95埃晶体结构之间的差异：一个质子重定位定义了两种互变异构形式的水氧化复合物

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摘要

Great progress has been made in characterizing the water-oxidizing complex (WOC) in photosystem II (PSII) with the publication of a 1.9 angstrom resolution X-ray diffraction (XRD) and recently a 1.95 angstrom X-ray free-electron laser (XFEL) structure. However, these achievements are under threat because of perceived conflicts with other experimental data. For the earlier 1.9 angstrom structure, lack of agreement with extended X-ray absorption fine structure (EXAFS) data led to the notion that the WOC suffered from X-ray photoreduction. In the recent 1.95 angstrom structure, Mn photoreduction is not an issue, but poor agreement with computational models which adopt the 'high' oxidation state paradigm, has again resulted in criticism of the structure on the basis of contamination with lower S states of the WOC. Here we use DFT modeling to show that the distinct WOC geometries in the 1.9 and 1.95 angstrom structures can be straightforwardly accounted for when the Mn oxidation states are consistent with the 'low' oxidation state paradigm. Remarkably, our calculations show that the two structures are tautomers, related by a single proton relocation.
机译：随着1.9埃分辨率X射线衍射（XRD）和最近1.95埃X射线自由电子激光器（XFEL）的发布，在表征光系统II（PSII）中的水氧化络合物（WOC）方面取得了重大进展。 ） 结构体。但是，由于与其他实验数据存在冲突，这些成就受到威胁。对于更早的1.9埃结构，与扩展X射线吸收精细结构（EXAFS）数据的不一致导致了WOC受到X射线光还原的困扰。在最近的1.95埃结构中，Mn的光还原不是问题，但是与采用“高”氧化态范式的计算模型的一致性差，又再次由于WOC的较低S态污染而对该结构提出了批评。 。在这里，我们使用DFT建模表明，当Mn氧化态与“低”氧化态范式一致时，可以直接考虑1.9和1.95埃结构中不同的WOC几何形状。值得注意的是，我们的计算表明这两个结构是互变异构体，与单个质子重定位有关。

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