5OUM

The crystal structure of CK2alpha in complex with compound 21

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-04-20
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97949
Spacegroup name	C 2 2 21
Unit cell lengths	64.240, 67.570, 332.330
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.110 - 2.050
R-factor	0.2212
Rwork	0.220
R-free	0.24850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5cvh
RMSD bond length	0.010
RMSD bond angle	1.010
Data reduction software	XDS
Data scaling software	Aimless (0.5.1)
Phasing software	PHASER
Refinement software	BUSTER (2.10.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.110	46.110	2.100
High resolution limit [Å]	2.050	9.170	2.050
Rmerge	0.114	0.063	0.965
Rmeas	0.123	0.068	1.059
Rpim	0.045	0.025	0.415
Total number of observations	299152
Number of reflections	45145
<I/σ(I)>	8.9
Completeness [%]	98.0	99.3	95.6
Redundancy	6.6	6.7	5.2
CC(1/2)	0.997	0.995	0.611

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