31WB
Crystal structure of the HPK1 kinase domain in complex with inhibitor 6b
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 | 2020-02-12 |
| Detector | DECTRIS EIGER2 X 16M |
| Wavelength(s) | 0.97950 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 78.420, 67.826, 63.125 |
| Unit cell angles | 90.00, 94.57, 90.00 |
Refinement procedure
| Resolution | 51.230 - 1.310 |
| R-factor | 0.191 |
| Rwork | 0.190 |
| R-free | 0.21400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 0.980 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | AMoRE |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 62.924 | 1.442 |
| High resolution limit [Å] | 1.310 | 1.311 |
| Rmerge | 0.028 | 0.656 |
| Rmeas | 0.033 | 0.792 |
| Rpim | 0.018 | 0.438 |
| Total number of observations | 6822 | |
| Number of reflections | 49671 | 2485 |
| <I/σ(I)> | 18.1 | 1.4 |
| Completeness [%] | 63.0 | |
| Redundancy | 3.4 | 2.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 8.5 | 293 | 22 % PEG 400, 0.01 M propionate-cacodylate-bis-tris (PCTP) pH 8.5 |
