9CZX

HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with compound 21

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	2020-09-14
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	1.0000
Spacegroup name	P 1 21 1
Unit cell lengths	67.730, 68.280, 72.150
Unit cell angles	90.00, 104.56, 90.00

Refinement procedure

Resolution	69.830 - 1.464
R-factor	0.2164
Rwork	0.215
R-free	0.24220
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.980
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]	69.830	1.640
High resolution limit [Å]	1.460	1.460
Number of reflections	67520	3377
<I/σ(I)>	14.8
Completeness [%]	89.7
Redundancy	6.9
CC(1/2)	0.998	0.506

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		286.15	Well Ingredients: Precipitant: 20.0 %v/v (5.0 uL of stock 100.0 %v/v) Ethylene glycol Precipitant: 10.0 %w/v (5.0 uL of stock 50.0 %w/v) PEG 4000 Salt: 0.1 M (0.5 uL of stock 5.0 M) Sodium chloride Buffer: 0.1 M (2.5 uL of stock 1.0 M) MES (pH 6.00) Plate setup temperature: 13 C Plate incubation temperature: 13 C Drop volume from well: 0.13 uL Drop protein volume: 0.21045454545454545 uL Protein concentration 15mg/ml