8XN7

Crystal structure of HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with compound 9f

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NFPSS BEAMLINE BL17B
Synchrotron site	NFPSS
Beamline	BL17B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-03-25
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.97853
Spacegroup name	P 1 21 1
Unit cell lengths	45.865, 76.997, 89.754
Unit cell angles	90.00, 93.91, 90.00

Refinement procedure

Resolution	44.770 - 2.650
R-factor	0.2159
Rwork	0.214
R-free	0.23020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6nfy
RMSD bond length	0.008
RMSD bond angle	0.909
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.770	2.780
High resolution limit [Å]	2.650	2.650
Number of reflections	17275	1750
<I/σ(I)>	22.9
Completeness [%]	94.8
Redundancy	6.4
CC(1/2)	0.999	0.965

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291	0.1 M sodium chloride, 0.1 M Tris, 8%(w/v)PEG 20000, pH=8.0