9H8D
Crystal structure of HPK1 T165E/S171E in complex with compound 6
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 | 2023-05-04 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.95395 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 78.574, 67.538, 60.260 |
| Unit cell angles | 90.00, 95.75, 90.00 |
Refinement procedure
| Resolution | 40.220 - 1.641 |
| R-factor | 0.1987 |
| Rwork | 0.197 |
| R-free | 0.22580 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 0.900 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.8 (26-JUL-2023)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.220 | 1.670 |
| High resolution limit [Å] | 1.640 | 1.640 |
| Rmerge | 0.056 | 1.880 |
| Number of reflections | 38380 | 1929 |
| <I/σ(I)> | 13.8 | 0.4 |
| Completeness [%] | 99.2 | 98.8 |
| Redundancy | 2.6 | 2.6 |
| CC(1/2) | 0.999 | 0.318 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | 29 % PEG400, 0.1 M PCTP pH 8.5, co-crystallised with 1 mM inhibitor, cryoprotected with 20 % ethylene glycol |
