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Towards pump-probe single-crystal XFEL refinements for small-unit-cell systems
Publikation: Bidrag til tidsskrift/Konferencebidrag i tidsskrift /Bidrag til avis › Tidsskriftartikel › Forskning › peer review
DOI
- https://doi.org/10.1107/S2052252522011782
Forlagets udgivne version
- Lise Joost Støckler
- Lennard Krause
- Bjarke Svane ,
- Kasper Tolborg, Imperial College London ,
- Bo Richter ,
- Seiya Takahashi, University of Tsukuba ,
- Tomoki Fujita
- Hidetaka Kasai, University of Tsukuba ,
- Michihiro Sugahara, RIKEN SPring-8 Center ,
- Ichiro Inoue, RIKEN SPring-8 Center ,
- Eiji Nishibori, University of Tsukuba ,
- Bo Brummerstedt Iversen
Serial femtosecond crystallography for small-unit-cell systems has so far seen very limited application despite obvious scientific possibilities. This is because reliable data reduction has not been available for these challenging systems. In particular, important intensity corrections such as the partiality correction critically rely on accurate determination of the crystal orientation, which is complicated by the low number of diffraction spots for small-unit-cell crystals. A data reduction pipeline capable of fully automated handling of all steps of data reduction from spot harvesting to merged structure factors has been developed. The pipeline utilizes sparse indexing based on known unit-cell parameters, seed-skewness integration, intensity corrections including an overlap-based combined Ewald sphere width and partiality correction, and a dynamically adjusted post-refinement routine. Using the pipeline, data measured on the compound K4[Pt2(P2O5H2)4]·2H2O have been successfully reduced and used to solve the structure to an R1 factor of ∼9.1%. It is expected that the pipeline will open up the field of small-unit-cell serial femtosecond crystallography experiments and allow investigations into, for example, excited states and reaction intermediate chemistry.
| Originalsprog | Engelsk |
|---|---|
| Tidsskrift | IUCrJ |
| Vol/bind | 10 |
| Nummer | Part 1 |
| Sider (fra-til) | 103-117 |
| Antal sider | 15 |
| ISSN | 2052-2525 |
| DOI | |
| Status | Udgivet - jan. 2023 |
Bibliografisk note
Publisher Copyright:
© 2023 Lise Joost Støckler et al.
Se relationer på Aarhus Universitet Citationsformater
ID: 306109838