7ZY5

Crystal structure of compound 2 bound to CK2alpha

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	CCD
Collection date	2013-11-23
Detector	AGILENT ATLAS CCD
Wavelength(s)	0.97930
Spacegroup name	C 2 2 21
Unit cell lengths	64.740, 68.680, 332.880
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.650 - 1.820
R-factor	0.1999
Rwork	0.199
R-free	0.21910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5moh
Data reduction software	XDS
Data scaling software	Aimless (0.2.13)
Phasing software	PHASER
Refinement software	REFMAC (7.1.016)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.550	47.550	1.880
High resolution limit [Å]	1.820	7.050	1.820
Rmerge	0.051	0.019	0.681
Rmeas	0.059	0.022	0.790
Rpim	0.029	0.011	0.388
Total number of observations	233850	4176	20720
Number of reflections	63451	1161	5925
<I/σ(I)>	16.9	54.3	1.8
Completeness [%]	94.7	90.3	90.9
Redundancy	3.7	3.6	3.5
CC(1/2)	0.999	0.999	0.677

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