5MOE

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	2014-09-28
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	C 2 2 21
Unit cell lengths	64.608, 68.231, 333.472
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	166.740 - 1.890
R-factor	0.1974
Rwork	0.197
R-free	0.20840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5cvh
RMSD bond length	0.011
RMSD bond angle	0.980
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]	166.740	1.894
High resolution limit [Å]	1.888	1.888
Rmerge	0.045	0.840
Rmeas	0.049
Rpim	0.019
Total number of observations	394839
Number of reflections	59855
<I/σ(I)>	20.7	2.1
Completeness [%]	100.0	99.5
Redundancy	6.6	6.3
CC(1/2)	0.999	0.952

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