5CSP

Crystal Structure of CK2alpha with Compound 5 bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-07-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.92
Spacegroup name	P 1 21 1
Unit cell lengths	58.694, 45.463, 63.693
Unit cell angles	90.00, 111.86, 90.00

Refinement procedure

Resolution	54.470 - 1.500
R-factor	0.1636
Rwork	0.162
R-free	0.18570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3war
RMSD bond length	0.010
RMSD bond angle	0.960
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	BUSTER-TNT

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	54.470	54.470	1.580
High resolution limit [Å]	1.500	4.730	1.500
Rmerge	0.025	0.017	0.185
Rpim	0.016	0.011	0.172
Total number of observations	125113	5371	4300
Number of reflections	39484
<I/σ(I)>	29.3	63	5.6
Completeness [%]	78.4	96.2	27.9
Redundancy	3.2	3.3	2.1
CC(1/2)	0.998	0.999	0.672

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