5OTI

The crystal structure of CK2alpha in complex with compound 27

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	2016-07-07
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97950
Spacegroup name	P 1 21 1
Unit cell lengths	57.597, 46.034, 63.196
Unit cell angles	90.00, 111.42, 90.00

Refinement procedure

Resolution	53.620 - 1.590
R-factor	0.1919
Rwork	0.190
R-free	0.23220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5cvh
RMSD bond length	0.010
RMSD bond angle	0.970
Data reduction software	XDS
Data scaling software	Aimless (0.5.26)
Phasing software	PHASER
Refinement software	BUSTER (2.10.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	53.620	53.620	1.630
High resolution limit [Å]	1.590	7.110	1.590
Rmerge	0.039	0.027	0.709
Rmeas	0.046	0.033	0.898
Rpim	0.025	0.019	0.544
Total number of observations	130674
Number of reflections	41521
<I/σ(I)>	11.8
Completeness [%]	99.6	99.7	96.7
Redundancy	3.1	3.1	2.4
CC(1/2)	0.998	0.993	0.527

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