Endothelin ETB Receptor Diffraction Images with Bosentan and K-8794 Antagonists

Diffraction images of the endothelin ETB receptor bound to the clinical antagonist bosentan and its analog K-8794. The data includes two datasets for K-8794 and 16 small-wedge datasets for bosentan, collected using an MX225HS CCD detector at SPring-8's BL32XU beamline. Author Wataru Shihoya from The University of Tokyo published related results in 2017.

Use Cases

• Develop or test algorithms for handling indexing ambiguity in space group P3₂21, as noted for the 5XPR data.
• Benchmark image processing and merging pipelines for data containing weak lipid ring artifacts.
• Train machine learning models to identify or classify diffraction patterns from microcrystals of G-protein-coupled receptors.
• Validate helical data collection and processing methods using the two K-8794 (5X93) datasets mentioned.

Strengths

• Includes data for two distinct molecular complexes: the clinical drug bosentan and a high-affinity analog K-8794.
• Describes specific collection parameters: wavelength of 1 Å, MX225HS CCD detector, and use of the ZOO system for automated data collection.
• Links to a detailed public processing note on GitHub for the 5XPR data, providing methodological context.

Limitations

• One image file (5xpr_bosentan/bosentan-1425-01/multi_002_000019.img.bz2) is noted as missing, indicating incomplete data.
• Description metadata is limited; actual data quality, file formats, and total size require manual inspection after download.
• Row count and total number of images are unknown, which may limit suitability assessment for large-scale training.

Provenance

Source

paperswithcode

Collection Method

Diffraction images collected from loop-harvested microcrystals using an MX225HS CCD detector at beamline BL32XU, SPring-8.