5MMR

Crystal Structure of CK2alpha with N-((2-chloro-[1,1'-biphenyl]-4-yl)methyl)butane-1,4-diamine bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-11-22
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.9174
Spacegroup name	C 2 2 21
Unit cell lengths	64.362, 67.715, 334.765
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.650 - 2.000
R-factor	0.1973
Rwork	0.196
R-free	0.22570
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 January 10)
Data scaling software	Aimless (0.2.14)
Phasing software	PHASER
Refinement software	BUSTER

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.650	2.002
High resolution limit [Å]	1.996	1.996
Rmerge	0.147	0.849
Rmeas		0.821
Rpim		0.327
Total number of observations		44428
Number of reflections	50014
<I/σ(I)>	9.6	2.8
Completeness [%]	99.1	98.1
Redundancy	6.4	5.3
CC(1/2)	0.988	0.869

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