9H8F
Crystal structure of HPK1 T165E/S171E in complex with pyrazine carboxamide inhibitor AZ3246 (compound 24)
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-10-05 |
| Detector | DECTRIS EIGER2 S 16M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 78.611, 67.868, 63.669 |
| Unit cell angles | 90.00, 94.87, 90.00 |
Refinement procedure
| Resolution | 63.440 - 1.393 |
| R-factor | 0.2033 |
| Rwork | 0.201 |
| R-free | 0.24630 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.900 |
| Data reduction software | XDS |
| Data scaling software | STARANISO |
| Phasing software | AMoRE |
| Refinement software | BUSTER (2.11.8 (24-FEB-2021)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 63.440 | 1.542 |
| High resolution limit [Å] | 1.393 | 1.393 |
| Rmerge | 0.038 | 0.560 |
| Rmeas | 0.045 | 0.661 |
| Rpim | 0.024 | 0.349 |
| Total number of observations | 6834 | |
| Number of reflections | 39592 | 1980 |
| <I/σ(I)> | 9.9 | 1.7 |
| Completeness [%] | 59.4 | |
| Redundancy | 3.5 | 3.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | 6.5 % PEG8000, 0.1 M PCTP pH 8.5, co-crystallised with 1 mM inhibitor, cryoprotected with 20 % ethylene glycol |
