9CZU

HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with compound 9

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	2018-04-18
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0000
Spacegroup name	P 1
Unit cell lengths	58.190, 84.260, 87.320
Unit cell angles	67.33, 73.51, 76.15

Refinement procedure

Resolution	78.710 - 1.850
R-factor	0.198
Rwork	0.195
R-free	0.24800
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.080
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]	78.710	2.130
High resolution limit [Å]	1.850	1.850
Number of reflections	67438	3372
<I/σ(I)>	9.9
Completeness [%]	88.1
Redundancy	3.5
CC(1/2)	0.995	0.540

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		286.15	Well volume: 30.0 uL 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: 17.0 %w/v (7.1830985915 uL of stock 71.0 %w/v) 1,6 hexanediol Additive: 0.02 M (6.0 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 15mg/ml