5CT0

Crystal structure of CK2alpha with 3-(3-chloro-4-(phenyl)benzylamino)propan-1-ol 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	2015-02-01
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.9174
Spacegroup name	C 2 2 21
Unit cell lengths	64.551, 67.449, 335.795
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.190 - 2.008
R-factor	0.2009
Rwork	0.200
R-free	0.22020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3war
RMSD bond length	0.011
RMSD bond angle	1.000
Data reduction software	XDS
Data scaling software	Aimless (0.2.14)
Phasing software	PHASER
Refinement software	BUSTER-TNT

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.190	2.015
High resolution limit [Å]	2.008	2.008
Rmerge	0.084	0.930
Rpim	0.036	0.301
Total number of observations	316352	48314
Number of reflections	49184
<I/σ(I)>	13	2.1
Completeness [%]	99.2	99.8
Redundancy	6.4	6.8
CC(1/2)	0.998	0.865

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	107mM Mes pH 6.5, 29% glycerol ethoxylate, 1 M ammonium acetate