5OTZ

The crystal structure of CK2alpha in complex with compound 1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-12-19
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97625
Spacegroup name	P 1 21 1
Unit cell lengths	58.721, 46.224, 63.327
Unit cell angles	90.00, 112.58, 90.00

Refinement procedure

Resolution	54.220 - 1.460
R-factor	0.1835
Rwork	0.182
R-free	0.21080
Starting model (for MR)	5cvh
RMSD bond length	0.010
RMSD bond angle	0.970
Data reduction software	XDS
Data scaling software	Aimless (0.5.29)
Phasing software	PHASER
Refinement software	BUSTER (2.10.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	54.220	54.220	1.500
High resolution limit [Å]	1.460	6.530	1.460
Rmerge	0.083	0.064	0.902
Rmeas	0.099	0.077	1.100
Rpim	0.054	0.041	0.621
Total number of observations	176660	2136	12101
Number of reflections	54630
<I/σ(I)>	6.7	18.6	1.3
Completeness [%]	99.9	99.7	99.5
Redundancy	3.2	3.2	3
CC(1/2)	0.994	0.985	0.507

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