31WC
Crystal structure of the HPK1 kinase domain in complex with inhibitor 12
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 | 2022-12-09 |
| Detector | DECTRIS EIGER2 X 16M |
| Wavelength(s) | 0.95373 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 78.536, 68.011, 63.368 |
| Unit cell angles | 90.00, 94.95, 90.00 |
Refinement procedure
| Resolution | 20.080 - 1.386 |
| R-factor | 0.2048 |
| Rwork | 0.203 |
| R-free | 0.23280 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.040 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | AMoRE |
| Refinement software | BUSTER (2.11.8 (26-JUL-2023)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 63.131 | 1.486 |
| High resolution limit [Å] | 1.386 | 1.386 |
| Rmerge | 0.041 | 0.845 |
| Rmeas | 0.046 | 0.972 |
| Rpim | 0.020 | 0.472 |
| Total number of observations | 255300 | 9883 |
| Number of reflections | 50342 | 2517 |
| <I/σ(I)> | 15.7 | 1.4 |
| Completeness [%] | 74.8 | |
| Redundancy | 5.1 | 3.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 8.5 | 293 | 5 % PEG 8000, 0.01 M propionate-cacodylate-bis-tris (PCTP) pH 8.5 |
