9H8E
Crystal structure of HPK1 T165E/S171E in complex with compound 13
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 | 78.113, 67.196, 59.628 |
| Unit cell angles | 90.00, 96.01, 90.00 |
Refinement procedure
| Resolution | 59.300 - 1.631 |
| R-factor | 0.1945 |
| Rwork | 0.193 |
| R-free | 0.21850 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 0.930 |
| Data reduction software | XDS |
| Data scaling software | STARANISO |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.8 (26-JUL-2023)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 59.300 | 1.782 |
| High resolution limit [Å] | 1.631 | 1.631 |
| Rmerge | 0.037 | 0.741 |
| Rmeas | 0.044 | 0.886 |
| Rpim | 0.023 | 0.481 |
| Total number of observations | 79663 | 3769 |
| Number of reflections | 23396 | 1170 |
| <I/σ(I)> | 14 | 1.6 |
| Completeness [%] | 61.2 | |
| Redundancy | 3.4 | 3.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | 24 % PEG400, 0.1 M PCTP pH 8.5, co-crystallised with 1 mM inhibitor, cryoprotected with 20 % ethylene glyco |
