6TEI

Crystal structure of human protein kinase CK2alpha (CSNK2A1 gene product) in complex with the 2-aminothiazole-type inhibitor 17

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-09-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.920200
Spacegroup name	P 43 21 2
Unit cell lengths	127.891, 127.891, 124.334
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.190 - 1.756
R-factor	0.1822
Rwork	0.182
R-free	0.20440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6hme
RMSD bond length	0.005
RMSD bond angle	0.779
Data reduction software	XDS
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	89.148	1.796
High resolution limit [Å]	1.756	1.756
Rmerge	0.077	1.822
Rmeas	0.080	1.884
Rpim	0.019	0.475
Number of reflections	68306	3417
<I/σ(I)>	21.2	1.8
Completeness [%]	66.5	12.2
Redundancy	17.4	15.5
CC(1/2)	1.000	0.662

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	reservoir composition: 30 % (w/v) PEG8000, 0.2 M ammonium sulfate, 0.1 M sodium cacodylate, pH 6.5; crystallization drop composition before equilibration: 0.01 ml reservoir solution plus 0.02 ml enzyme stock solution (6 mg/ml enzyme, 0.5 M NaCl, 25 mM Tris/HCl, pH 8.5); the 2-aminothiazole-type inhibitor 17 was introduced by extensive soaking