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

"Real-time observation of a metal complex- driven reaction intermediate using a porous
protein crystal and serial femtosecond crystallography"
Basudev Maity, Mitsuo Shoji, Fangjia Luo, Takanori Nakane, Satoshi Abe, Shigeki Owada,
Jungmin Kang, Kensuke Tono, Rie Tanaka, Thuc Toan Pham, Mariko Kojima, Yuki Hishikawa,
Junko Tanaka, Jiaxin Tian, Misaki Nagama, Taiga Suzuki, Hiroki Noya, Yuto Nakasuji,
Asuka Asanuma, Xinchen Yao, So Iwata, Yasuteru Shigeta, Eriko Nango & Takafumi Ueno

Nature Communications (2024), doi: 10.1038/s41467-024-49814-9

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

* Datasets

Datasets were collected over four sessions in 2020, 2021, 2022 and 2024.

This deposition contains the following datasets mentioned in the paper:

Supplementary Table 1A:
 Complete Darkness: 2020/CompleteDark2
 10 ns 20 uJ: 2020/10ns-10Hz-20uJ
 100 ns 20 uJ: 2021/100ns-20uJ
 1 us 20 uJ: 2021/1us-20uJ
 1 us 40 uJ: 2022/1us-40uJ-2

Supplementary Table 1B:
 Complete Darkness (a): 2020/CompleteDark1
 10 ns 20 uJ Dark2: 2020/10ns-10Hz-20uJ
 Complete Darkness (c): 2021/Dark
 100 ns 20 uJ Dark: 2021/100ns-20uJ
 1 us 20 uJ Dark: 2021/1us-20uJ
 Metal-free HWEL: 2021/Lysozyme

Supplementary Table 1C:
 Complete Darkness: 2022/Dark-2
 1 us 40 uJ Dark2: 2022/1us-40uJ-2
 1 ms 20 uJ Light 2022/1ms-20uJ-2
 1 ms 20 uJ Dark2: 2022/1ms-20uJ-2
 17 ms 20 uJ Light: 2022/17ms-20uJ-2
 17 ms 20 uJ Dark2: 2022/17ms-20uJ-2

Supplementary Table 1D:
 Complete Darkness: 2024/LysMnCO-CompleteDark1+2
 10 ns 10 uJ Light: 2024/10ns-10uJ
 10 ns 10 uJ Dark2: 2024/10ns-10uJ
 10 ns 20 uJ Light: 2024/10ns-20uJ
 10 ns 20 uJ Dark2: 2024/10ns-20uJ

Supplementary Table 1E:
 10 ns 40 uJ Light: 2024/10ns-40uJ
 10 ns 40 uJ Dark2: 2024/10ns-40uJ
 1 us 10 uJ Light: 2024/1us-10uJ-2
 1 us 10 uJ Dark2: 2024/1us-10uJ-2 
 1 us 20 uJ Light: 2024/1us-20uJ

Supplementary Table 1F:
 1 us 20 uJ Dark2: 2024/1us-20uJ
 1 us 40 uJ Light: 2024/1us-40uJ
 1 us 40 uJ Dark2: 2024/1us-40uJ
 1 us 60 uJ Light: 2024/1us-60uJ
 1 us 60 uJ Dark2: 2024/1us-60uJ

Supplementary Figure 6c:
 Negative delay data: 2024/10ns-20uJ-Negative

Some runs are inadequate for merging, for example due to stream instability.
Please examine the processed stream files (below) to see which runs were excluded.

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

* 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 optimised detector geometry is provided in the CrystFEL geometry format.
Each beam time needs a different geometry file.

* Processed stream file

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 in 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.

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

* Contact

Questions about data processing should be addressed to Takanori Nakane.
Other questions should be sent to Takafumi Ueno.
Mail addresses are shown in the CXIDB.