5OSR

The crystal structure of CK2alpha in complex with an analogue of compound 1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR
Temperature [K]	100
Detector technology	CCD
Collection date	2016-04-15
Detector	Bruker Platinum 135
Wavelength(s)	1.54
Spacegroup name	P 1 21 1
Unit cell lengths	58.576, 45.935, 63.036
Unit cell angles	90.00, 111.76, 90.00

Refinement procedure

Resolution	36.140 - 1.570
R-factor	0.177
Rwork	0.175
R-free	0.20910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5cvh
RMSD bond length	0.010
RMSD bond angle	0.950
Data reduction software	XPREP
Data scaling software	XDS
Phasing software	PHASER
Refinement software	BUSTER (2.10.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.940	45.940	1.590
High resolution limit [Å]	1.570	6.500	1.570
Rmerge	0.089	0.031	0.649
Number of reflections	43751	659	1644
<I/σ(I)>	12.73		1.6
Completeness [%]	100.0	99.5	100
Redundancy	6.29	12.05	4.49

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