6EII

The crystal structure of CK2alpha in complex with compound 18

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-11-19
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91741
Spacegroup name	C 2 2 21
Unit cell lengths	65.918, 66.226, 333.160
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.530 - 1.935
R-factor	0.209
Rwork	0.208
R-free	0.23380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5cvh
RMSD bond length	0.010
RMSD bond angle	0.960
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	111.053	111.053	1.941
High resolution limit [Å]	1.935	8.979	1.935
Rmerge	0.045	0.022	0.532
Rmeas	0.050	0.024	0.590
Rpim	0.020	0.010	0.248
Total number of observations	307997
Number of reflections	53830
<I/σ(I)>	19.5
Completeness [%]	97.8	100	97.9
Redundancy	5.7	6.1	4.8
CC(1/2)	0.999	0.999	0.872

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	112.5mM Mes pH 6.5, 35% glycerol ethoxylate, 180 mM ammonium acetate