7ZY2

Crystal structure of compound 7 bound to CK2alpha

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	2014-05-11
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.918000
Spacegroup name	P 1 21 1
Unit cell lengths	58.782, 45.916, 63.286
Unit cell angles	90.00, 111.88, 90.00

Refinement procedure

Resolution	22.110 - 1.510
R-factor	0.189
Rwork	0.188
R-free	0.21040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5moh
RMSD bond length	0.010
RMSD bond angle	0.950
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]	54.550	1.512
High resolution limit [Å]	1.507	1.507
Rmerge	0.061	0.719
Rmeas	0.069	0.748
Rpim	0.031	0.325
Total number of observations	243427	35602
Number of reflections	48182	6913
<I/σ(I)>	15.4	2.4
Completeness [%]	96.9	94.3
Redundancy	5.1	5
CC(1/2)	0.997	0.781

Crystallization Conditions

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