8FH4

Crystal structure of HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with 3-[6-chloro-4-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undec-4-yl)-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	2016-03-02
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0
Spacegroup name	P 1
Unit cell lengths	57.756, 70.505, 86.042
Unit cell angles	97.66, 108.73, 92.66

Refinement procedure

Resolution	69.560 - 1.827
R-factor	0.1888
Rwork	0.187
R-free	0.21520
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]	69.560	1.930
High resolution limit [Å]	1.830	1.830
Rmerge	0.030	0.292
Rmeas	0.042
Rpim	0.030	0.292
Number of reflections	92890	4111
<I/σ(I)>	9.7	1.9
Completeness [%]	82.6	25
Redundancy	1.8	1.6
CC(1/2)	0.996	0.833

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		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)