9WD3

Crystal structure of HPK1 kinase in complex with a potent and selective inhibitor with in vivo efficacy

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2022-07-05
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	116.618, 99.603, 116.998
Unit cell angles	90.00, 90.44, 90.00

Refinement procedure

Resolution	22.780 - 3.220
R-factor	0.2547
Rwork	0.252
R-free	0.30810
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.237
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX (1.17.1_3660)
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	22.780	3.400
High resolution limit [Å]	3.220	3.220
Rmerge	0.117	0.475
Number of reflections	40416	7227
<I/σ(I)>	6.4	2.6
Completeness [%]	92.0	99
Redundancy	3
CC(1/2)	0.984	0.797

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.9	291	0.1 M HEPES pH 6.9, 8% w/v Polyethylene glycol 6,000, 5% v/v (+/-)-2-Methyl-2,4-pentanediol, 10 mM GSH/GSSG