8FJZ
Crystal structure of HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with 3-{4-[(3R,5S)-3-Amino-5-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 180 |
| Detector technology | PIXEL |
| Collection date | 2016-11-03 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 |
| Unit cell lengths | 57.710, 87.400, 109.071 |
| Unit cell angles | 96.43, 99.99, 108.89 |
Refinement procedure
| Resolution | 81.340 - 1.897 |
| R-factor | 0.2162 |
| Rwork | 0.214 |
| R-free | 0.24900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6ng0 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.920 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.8 (8-JUN-2022)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 81.340 | 2.000 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.062 | 0.547 |
| Rpim | 0.040 | 0.336 |
| Number of reflections | 149381 | 21930 |
| <I/σ(I)> | 10.4 | 2.3 |
| Completeness [%] | 96.5 | |
| Redundancy | 3.5 | |
| CC(1/2) | 0.996 | 0.841 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 286.15 | 15 mg/mL protein + reservoir (0.1 M Tris, pH 8.0, 17.5% 1,6-hexanediol, 10 mM magnesium sulfate, 24 mM barium acetate) |
