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- W4385655512 abstract "Along with the adoption of three-dimensional electron diffraction (3D ED/MicroED) as a mainstream tool for structure determination from sub-micron single crystals, questions about best practices regarding each step along the workflow, from data collection to structure solutions, arise. In this paper, we discuss three particular aspects of a 3D ED/MicroED experiment which, after hundreds of structures solved in Rigaku’s laboratories, we have found to be important to consider carefully. First, for a representative model system of a hydrated compound (trehalose dihydrate), we show that cryo-transfer of the sample into the diffractometer is an effective means to prevent dehydration, while cooling of the sample without cryo-transfer yields a marginal improvement only. Next, we demonstrate for a small (tyrosine) and a large (clarithromycin) organic compound, how a simplified and fast workflow for dynamical diffraction calculations can determine absolute crystal structures with high confidence. Finally, we discuss considerations and trade-offs for choosing an optimal effective crystal-to-detector distance; while a long distance is mandatory for a protein (thaumatin) example, even a small molecule with difficult diffraction behavior (cystine) yields superior results at longer distances than the one used by default." @default.
- W4385655512 created "2023-08-09" @default.
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- W4385655512 date "2023-08-08" @default.
- W4385655512 modified "2023-10-13" @default.
- W4385655512 title "Making the Most of 3D Electron Diffraction: Best Practices to Handle a New Tool" @default.
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- W4385655512 doi "https://doi.org/10.3390/sym15081555" @default.
- W4385655512 hasPublicationYear "2023" @default.
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