5ORK

The crystal structure of CK2alpha in complex with compound 6

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	2014-12-15
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97949
Spacegroup name	C 2 2 21
Unit cell lengths	64.980, 68.738, 332.075
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	166.040 - 2.143
R-factor	0.217
Rwork	0.216
R-free	0.24340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5cvh
RMSD bond length	0.010
RMSD bond angle	0.960
Data reduction software	autoPROC
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	332.075	332.075	2.151
High resolution limit [Å]	2.143	9.949	2.143
Rmerge	0.054	0.022	1.051
Rmeas	0.059	0.024	1.140
Rpim	0.023	0.010	0.437
Number of reflections	41363
<I/σ(I)>	18.4
Completeness [%]	99.8	99	100
Redundancy	6.6	5.4	6.7
CC(1/2)	0.999	0.999	0.756

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