5OTR

The crystal structure of CK2alpha in complex with compound 14

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR
Temperature [K]	100
Detector technology	CCD
Collection date	2016-01-23
Detector	Bruker Platinum 135
Wavelength(s)	1.54
Spacegroup name	P 1 21 1
Unit cell lengths	58.890, 46.191, 62.924
Unit cell angles	90.00, 112.16, 90.00

Refinement procedure

Resolution	36.200 - 1.520
R-factor	0.1805
Rwork	0.179
R-free	0.20240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5cvh
RMSD bond length	0.010
RMSD bond angle	0.960
Data reduction software	XPREP (2013/3)
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]	36.200	36.200	1.540
High resolution limit [Å]	1.520	6.310	1.520
Rmerge	0.057	0.034	0.450
Total number of observations	464005
Number of reflections	48157	723	1703
<I/σ(I)>	21.38
Completeness [%]	99.5	99.4	94.2
Redundancy	9.58	20.87	3.1

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