5MO7

Crystal Structure of CK2alpha with N-(3-(((2-chloro-[1,1'-biphenyl]-4-yl)methyl)amino)propyl)methanesulfonamide bound

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	2014-05-12
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9686
Spacegroup name	C 2 2 21
Unit cell lengths	66.350, 66.060, 335.850
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.980 - 2.150
R-factor	0.1911
Rwork	0.189
R-free	0.22350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5cvh
RMSD bond length	0.010
RMSD bond angle	1.030
Data reduction software	XDS
Data scaling software	Aimless (0.5.1)
Phasing software	PHASER
Refinement software	BUSTER

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	55.980	55.980	2.220
High resolution limit [Å]	2.150	9.660	2.150
Rmerge	0.093	0.042	1.034
Number of reflections	40251
<I/σ(I)>	9.7
Completeness [%]	99.8	99.1	100
Redundancy	5.7	5.1	5.3
CC(1/2)	0.997	0.997	0.604

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