5MO8

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 I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-09-17
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.976250
Spacegroup name	C 2 2 21
Unit cell lengths	64.596, 67.495, 334.921
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	167.460 - 1.820
R-factor	0.2054
Rwork	0.205
R-free	0.21900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5cvh
RMSD bond length	0.010
RMSD bond angle	0.950
Data reduction software	XDS ((VERSION November 3)
Data scaling software	Aimless (0.5.4)
Phasing software	PHASER
Refinement software	BUSTER

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	167.460	1.822
High resolution limit [Å]	1.820	1.820
Rmerge	0.058	0.759
Number of reflections	66762
<I/σ(I)>	16.1	2.3
Completeness [%]	100.0	99.8
Redundancy	6.6	6.4
CC(1/2)	0.999	0.948

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