Raw diffraction images of endothelin ETB receptor bound to clinical antagonist bosentan and its analog

Diffraction images of endothelin ETB receptor bound to bosentan (PDB code 5XPR) and K-8794 (5X93).

Bosentan is an oral medication approved for the treatment of pulmonary arterial hypertension. K-8794 is the ETB-selective high-affinity analog of bosentan.

Two datasets of 5X93 were collected with helical method, while for 5XPR 16 small-wedge (10°/crystal) datasets were collected automatically using ZOO system. In both cases the diffraction images were collected from loop-harvested microcrystals using MX225HS CCD detector at a wavelength of 1 Å on BL32XU, SPring-8.

For 5XPR, 14 datasets were merged at 3.6 Å resolution in the published result (Shihoya et al. NSMB 2017) using KAMO; see processing note: https://github.com/keitaroyam/yamtbx/wiki/Processing-ETBR-bonsentan-data-(5XPR)

NOTE

Most frames have (relatively weak) lipid rings.

There is the indexing ambiguity problem in 5XPR (space group P3221) that should be resolved before merging.

5xpr_bosentan/bosentan-1425-01/multi_002_000019.img.bz2 is missing (probably due to a detector problem)