The raw diffraction images were collected at SACLA (BL2) to support the findings in the following publication:

"Direct Visualization of a Hydroperoxy Intermediate in Fluorescent Protein Chromophore Maturation in PAmCherry1"

Hanifa Bibi‡, Leonie De Vrieze‡, Elke De Zitter, Nicolas Coquelle, Janko Civic, Eduard Fron, Kenichi Kamata, Masaya Usui, Kaori Otsuki, Gilles Garré, Ronald Rios-Santacruz, Giorgio Schirò, Luo Fangjia, Nipawan Nuemket, Jungmin Kang, Shigeki Owada, Kensuke Tono, Thi Yen Hang Bui, Olivia Olislaegers, Hidetsugu Asada, Dohyun Im, Luc Van Meervelt, So Iwata, Nobuhiko Miyasaka, Jeremy N. Harvey, Eriko Nango, Martin Weik and Hideaki Mizuno*

Journal: Journal of the American Chemical Society

Doi: https://doi.org/10.1021/jacs.6c13605

Related PDB Entry: 31JT

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

##Datasets##

The datasets were collected during a (TR-)SFX experiment performed in February 2026 (proposal 2025B8013).

1) Complete_dark (PDB ID: 31JT): Data collected from crystals in the absence of a pump laser
2) 800ps_125uJ: Data collected from crystals illuminated by a 12.5 µJ pump laser (0.56 J.cm-2 fluence; 400-nm light) before being exposed to an XFEL pulse with an 800-ps delay

##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 geometry files used for data processing are provided in the CrystFEL geometry format. The geometry file used for the Complete_dark dataset is complete_dark_mask.geom. Another geometry file (TR-SFX_mask.geom) was used for the 800ps_125uJ dataset because of the realignment of the pump laser.

To apply the mask for the shadow on the diffraction images, an additional file is provided (mask.h5). Please adjust the full path to this file (/path/to/file/mask.h5) in both geometry files after "mask_file =" to implement the mask.

##Processed stream files##

The stream files (CrystFEL format) are provided for the conditions discussed in the publication.

##Image processing##

Images were written by Cheetah adapted for SACLA (https://doi.org/10.1107/S1600576716005720). The images are ready for processing by CrystFEL.