5CU0

Crystal structure of CK2alpha with 2-hydroxy-5-methylbenzoic acid and N-(3-(3-chloro-4-(phenyl)benzylamino)propyl)acetamide bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-02-16
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9795
Spacegroup name	C 2 2 21
Unit cell lengths	64.698, 68.272, 334.537
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	167.270 - 2.180
R-factor	0.206
Rwork	0.204
R-free	0.23600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3war
RMSD bond length	0.011
RMSD bond angle	1.050
Data reduction software	XDS
Data scaling software	Aimless (0.2.14)
Phasing software	PHASER (2.5.5)
Refinement software	BUSTER-TNT

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	167.270	334.540	2.300
High resolution limit [Å]	2.180	6.910	2.180
Rmerge	0.150	0.128	0.460
Rpim	0.069	0.060	0.217
Total number of observations	184707	7526	21529
Number of reflections	36255
<I/σ(I)>	7.3	13.3	2.4
Completeness [%]	92.6	99.6	83.3
Redundancy	5.1	5.5	4.6
CC(1/2)	0.983	0.968	0.898

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