9CZT

HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with compound 6

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	2017-04-05
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 1
Unit cell lengths	52.450, 58.030, 61.970
Unit cell angles	86.61, 86.34, 67.23

Refinement procedure

Resolution	61.800 - 1.690
R-factor	0.194
Rwork	0.193
R-free	0.21900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.000
Data reduction software	autoPROC
Data scaling software	STARANISO
Phasing software	BUSTER
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	61.800	1.780
High resolution limit [Å]	1.690	1.690
Number of reflections	72379	10573
<I/σ(I)>	13
Completeness [%]	95.4
Redundancy	3.5
CC(1/2)	0.999	0.870

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: 17.0 %w/v (5.985915493 uL of stock 71.0 %w/v) 1,6 hexanediol Additive: 0.0313636364 M (7.8409091 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