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)