6TE2

Crystal structure of human protein kinase CK2alpha' (CSNK2A2 gene product) in complex with the 2-aminothiazole-type inhibitor 17

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-06-15
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.9184
Spacegroup name	P 1
Unit cell lengths	46.339, 47.493, 50.357
Unit cell angles	66.81, 89.92, 88.97

Refinement procedure

Resolution	32.070 - 0.922
R-factor	0.1278
Rwork	0.128
R-free	0.14630
Structure solution method	AB INITIO PHASING
RMSD bond length	0.017
RMSD bond angle	1.400
Data reduction software	XDS
Data scaling software	autoPROC
Phasing software	Arcimboldo
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	32.074	0.976
High resolution limit [Å]	0.922	0.922
Rmerge	0.036	0.927
Rmeas	0.042	1.079
Rpim	0.021	0.550
Number of reflections	206560	10328
<I/σ(I)>	14.9	1.4
Completeness [%]	76.0	24.5
Redundancy	3.7	3.7
CC(1/2)	0.999	0.541

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	Reservoir composition: 28 % (w/v) PEG6000, 0.9 M LiCl, 0.1 M, Tris/HCl, pH 8.5; drop composition prior to equilibration: 0.01 ml reservoir solution + 0.02 ml CK2alpja' (mutant Cys336Ser) /inhibitor MB002 mixture (0.180 ml 6 mg/ml CK2alpha-'Cys336Ser, 0.5 M NaCl, 25 mM Tris/HCl, pH 8.5, mixed and pre-equilibrated with 0.02 ml 10 mM MB002 in dimethyl sulfoxide); the initial inhibitor MB002 was replaced by the 2-aminothiazole-type inhibitor 17 by extensive crystal soaking.