This deposition contains raw diffraction images collected at SACLA for the following paper.

We encourage you to reprocess our datasets with new programs and ideas.
We would be happy to hear from you if you could derive more insights from our datasets.

* Publication

"Decarboxylation via a higher electronic excited state drives LSSmOrange photoconversion"

Hyang Sook Seol, Fangjia Luo, Elke De Zitter, Nipawan Nuemket, Eduard Fron, Neil R. McFarlane,
Leonie De Vrieze, Janko Civic, Michiel Postelmans, Savannah Van Bel, Shigeki Owada, Kensuke Tono,
Tomoyuki Tanaka, Toshi Arima, Hiroki Noguchi, Thi Yen Hang Bu, Rie Tanaka, Kazuya Hasegawa,
Kunio Hirata, Dohyun Im, Tsuyoshi Araya, Tetsunari Kimura, Luc Van Meervelt, Martin Weik,
Jeremy N.Harvey, Jacques-Philippe Colletier, So Iwata, Eriko Nango and Hideaki Mizuno

ACS Physical Chemistry Au (2026)
https://doi.org/10.1021/acsphyschemau.6c00009

Related PDB Entry: 9LD8, 9LD9

Contact: Hideaki Mizuno (hideaki.mizuno@kuleuven.be)

* Datasets

Datasets were collected in October 2020.

- CompleteDark (9LD8): Data collected from crystals without pump laser
- 250ps-50uJ (9LD9): Data collected from crystals illuminated by 50 uJ pump laser 250 ps prior to the XFEL exposure

In addition, we deposited other datasets that were collected during the beam time for
but were not mentioned in the paper. Note that these images might not be suitable for
biological/chemical interpretation (e.g. laser being too weak).
We nonetheless deposited them as they might be useful for e.g. data processing studies. 

- 500fs-20uJ: Data collected from crystals illuminated by 20 uJ pump laser 500 fs prior to the XFEL exposure
- 100ps-20uJ: Data collected from crystals illuminated by 20 uJ pump laser 100 ps prior to the XFEL exposure
- 250ps-20uJ: Data collected from crystals illuminated by 20 uJ pump laser 250 ps prior to the XFEL exposure
- 800ps-20uJ: Data collected from crystals illuminated by 20 uJ pump laser 800 ps prior to the XFEL exposure
- 800ps-50uJ: Data collected from crystals illuminated by 50 uJ pump laser 800 ps prior to the XFEL exposure

* Geometry

MPCCD contains eight panels (512 x 1024 pixels each). In the HDF5 files
the eight panels are stacked vertically to give a 512 x 8192 pixel image
for a frame.

The optimized detector geometry is provided in the CrystFEL geometry format
as sacla-20oct-mizuno-517-opt2-lasermasked.geom.

* Processed stream files

For conditions used for publication, we have deposited processed CrystFEL stream files
in the `Streams` directory.

* Image processing

Image files were written by Cheetah adapted for SACLA.
Details of this pipeline have been published at https://doi.org/10.1107/S1600576716005720.

The images are ready for processing by CrystFEL.
A dxtbx module necessary for processing with DIALS is also available.
See https://github.com/biochem-fan/cheetah/wiki for detailed explanations and tutorials.

The data processing parameters we used are available in the header section of the
stream files. The best parameters for newer versions of CrystFEL might be different.