5CVF

Crystal Structure of CK2alpha with Compound 5 bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-06-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9393
Spacegroup name	P 1 21 1
Unit cell lengths	58.680, 45.900, 62.900
Unit cell angles	90.00, 111.86, 90.00

Refinement procedure

Resolution	36.080 - 1.630
R-factor	0.2013
Rwork	0.201
R-free	0.20900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3war
RMSD bond length	0.010
RMSD bond angle	0.980
Data reduction software	XDS
Data scaling software	Aimless (0.5.4)
Phasing software	PHASER (2.5.1)
Refinement software	BUSTER-TNT

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	54.460	54.460	1.660
High resolution limit [Å]	1.630	8.940	1.630
Rmerge	0.069	0.031	0.752
Rpim	0.045	0.022	0.491
Total number of observations	123930	564	5626
Number of reflections	38063
<I/σ(I)>	10.4	22.3	1.5
Completeness [%]	97.8	82.1	94.4
Redundancy	3.3	2.6	3.1
CC(1/2)	0.997	0.996	0.531

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