9D00

HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with compound 53

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	95
Detector technology	PIXEL
Collection date	2020-02-03
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	1.0000
Spacegroup name	P 1
Unit cell lengths	56.780, 80.330, 84.090
Unit cell angles	103.45, 106.49, 103.18

Refinement procedure

Resolution	33.340 - 1.951
R-factor	0.2474
Rwork	0.246
R-free	0.27910
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.910
Data reduction software	XDS
Data scaling software	STARANISO
Phasing software	BUSTER
Refinement software	BUSTER (2.11.8 (21-NOV-2022))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	76.430	2.110
High resolution limit [Å]	1.950	1.950
Number of reflections	66808	3340
<I/σ(I)>	10
Completeness [%]	84.5
Redundancy	3.5
CC(1/2)	0.996	0.555

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		286.15	Well Ingredients: Buffer: 0.1 M (2.5 uL of stock 1.0 M) Tris (pH 8.00) Salt: 0.01 M (0.5 uL of stock 0.5 M) Magnesium sulfate hydrate Precipitant: 21.0 %w/v (7.3943661972 uL of stock 71.0 %w/v) 1,6 hexanediol Additive: 0.036 M (9.0 uL of stock 0.1 M) Barium Acetate Plate setup temperature: 13 C Plate incubation temperature: 13 C Drop volume from well: 0.3 uL Drop protein volume: 0.2 uL Protein concentration 15mg/ml