8FKO
Crystal structure of HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with 3-{4-[(2S,5R)-5-Amino-2-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 | 2017-02-22 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.0 |
Spacegroup name | P 1 |
Unit cell lengths | 58.074, 86.996, 109.817 |
Unit cell angles | 95.73, 100.64, 108.89 |
Refinement procedure
Resolution | 52.910 - 2.104 |
R-factor | 0.2218 |
Rwork | 0.220 |
R-free | 0.25800 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6ng0 |
RMSD bond length | 0.008 |
RMSD bond angle | 0.910 |
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] | 52.910 | 2.220 |
High resolution limit [Å] | 2.100 | 2.100 |
Rmerge | 0.055 | 0.496 |
Number of reflections | 110855 | 16208 |
<I/σ(I)> | 11.7 | 2.3 |
Completeness [%] | 97.0 | 96.7 |
Redundancy | 3.5 | |
CC(1/2) | 0.997 | 0.774 |
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) |