6TGU

Crystal structure of human protein kinase CK2alpha'(CSNK2A2 gene product) in complex with the 2-aminothiazole-type inhibitor Cl-OH-3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-04-29
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	0.8000
Spacegroup name	P 1
Unit cell lengths	46.288, 47.532, 50.403
Unit cell angles	66.80, 90.28, 89.59

Refinement procedure

Resolution	46.285 - 0.833
R-factor	0.144
Rwork	0.144
R-free	0.16690
Structure solution method	AB INITIO PHASING
RMSD bond length	0.017
RMSD bond angle	1.499
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]	46.285	0.884
High resolution limit [Å]	0.833	0.833
Rmerge	0.034	1.128
Rmeas	0.036	1.223
Rpim	0.014	0.469
Number of reflections	309020	14819
<I/σ(I)>	21	1.4
Completeness [%]	83.6	24.5
Redundancy	6.7	6.7
CC(1/2)	0.999	0.568

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; CRYSTALLIZATION DROP COMPOSITION PRIOR TO EQUILIBRATION: 0.01 ML RESERVOIR SOLUTION PLUS 0.02 ML CK2ALPHA' (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 INHIBITOR MB002 WAS REPLACED BY EXTENSIVE SOAKING WITH THE 2-AMINOTHIAZOLE-TYPE INHIBITOR Cl-OH-3