7ZY8

Crystal structure of compound 2 bound to CK2alpha

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-04-17
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	0.968610
Spacegroup name	C 2 2 21
Unit cell lengths	64.952, 67.966, 333.866
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	166.930 - 1.850
R-factor	0.1974
Rwork	0.196
R-free	0.21890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5moh
RMSD bond length	0.010
RMSD bond angle	0.930
Data reduction software	XDS
Data scaling software	Aimless (0.5.17)
Phasing software	PHASER
Refinement software	BUSTER (2.10.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	166.930	1.855
High resolution limit [Å]	1.849	1.849
Rmerge	0.109	0.808
Rmeas	0.120	0.708
Rpim	0.049	0.317
Total number of observations	381744	44450
Number of reflections	63759	9217
<I/σ(I)>	13.9	2.8
Completeness [%]	99.9	97.1
Redundancy	6	4
CC(1/2)	0.997	0.779

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	112.5mM Mes pH 6.5, 35% glycerol ethoxylate, 180 mM ammonium acetate