5ORH

The crystal structure of CK2alpha in complex with compound 2

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	2014-11-11
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97949
Spacegroup name	C 2 2 21
Unit cell lengths	64.516, 67.968, 333.327
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	83.330 - 1.750
R-factor	0.209
Rwork	0.208
R-free	0.22700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5cvh
RMSD bond length	0.011
RMSD bond angle	0.960
Data reduction software	autoPROC
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	333.327	333.327	1.753
High resolution limit [Å]	1.748	8.111	1.748
Rmerge	0.052	0.030	0.789
Rmeas	0.057	0.033	0.868
Rpim	0.022	0.014	0.358
Number of reflections	74809
<I/σ(I)>	18.1
Completeness [%]	100.0	100	100
Redundancy	6.5	5.7	5.8
CC(1/2)	0.999	0.999	0.816

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