6TEW

Crystal structure of human protein kinase CK2alpha' (CSNK2A2 gene product) in complex with the 2-aminothiazole-type inhibitor 27

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)	0.9202
Spacegroup name	P 1
Unit cell lengths	46.108, 47.380, 50.270
Unit cell angles	113.55, 90.28, 91.19

Refinement procedure

Resolution	46.090 - 1.082
R-factor	0.1463
Rwork	0.146
R-free	0.16870
Structure solution method	AB INITIO PHASING
RMSD bond length	0.014
RMSD bond angle	1.203
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]	46.094	1.211
High resolution limit [Å]	1.082	1.082
Rmerge	0.063	1.585
Rmeas	0.068	1.718
Rpim	0.026	0.654
Number of reflections	106454	5323
<I/σ(I)>	12
Completeness [%]	64.0
Redundancy	6.9
CC(1/2)	0.999	0.497

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 27; VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 293K