9CZW

HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with compound 13

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	2018-11-19
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0000
Spacegroup name	P 1
Unit cell lengths	51.940, 57.970, 62.130
Unit cell angles	87.22, 86.09, 66.51

Refinement procedure

Resolution	61.970 - 1.590
R-factor	0.191
Rwork	0.189
R-free	0.22100
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	0.990
Data reduction software	XDS
Data scaling software	STARANISO
Phasing software	BUSTER
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	61.970	1.630
High resolution limit [Å]	1.530	1.530
Number of reflections	73864	3693
<I/σ(I)>	13.4
Completeness [%]	82.0
Redundancy	3.4
CC(1/2)	0.998	0.891

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		286.15	Well Ingredients: Buffer: 0.1 M (3.0 uL of stock 1.0 M) Tris (pH 8.00) Salt: 0.01 M (0.6 uL of stock 0.5 M) Magnesium sulfate hydrate Precipitant: 22.0 %w/v (9.2957746479 uL of stock 71.0 %w/v) 1,6 hexanediol Additive: 0.04 M (12.0 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