5OS7

The crystal structure of CK2alpha in complex with compound 4

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-11-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.96862
Spacegroup name	C 2 2 21
Unit cell lengths	64.739, 68.840, 333.258
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.540 - 1.660
R-factor	0.2222
Rwork	0.221
R-free	0.24750
Starting model (for MR)	5cvh
RMSD bond length	0.010
RMSD bond angle	0.940
Data reduction software	autoPROC
Data scaling software	Aimless (0.5.17)
Phasing software	PHASER
Refinement software	BUSTER (2.10.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	66.650	66.650	1.700
High resolution limit [Å]	1.660	7.420	1.660
Rmerge	0.130	0.071	1.884
Rmeas	0.139	0.077	2.041
Rpim	0.050	0.028	0.774
Total number of observations	687678
Number of reflections	88560
<I/σ(I)>	8.1
Completeness [%]	100.0	99.9	100
Redundancy	7.8	7.2	6.8
CC(1/2)	0.994	0.984	0.519

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