5CTP

Crystal structure of CK2alpha with N-(3-(3-chloro-4-(phenyl)benzylamino)propyl)acetamide 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	2015-02-07
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9762
Spacegroup name	C 2 2 21
Unit cell lengths	65.067, 68.858, 333.876
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	83.470 - 2.033
R-factor	0.1855
Rwork	0.185
R-free	0.19890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3war
RMSD bond length	0.013
RMSD bond angle	1.120
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]	83.470	2.039
High resolution limit [Å]	2.033	2.033
Rmerge	0.090	0.737
Rpim	0.040	0.288
Total number of observations	300842	42948
Number of reflections	48911
<I/σ(I)>	12	2.3
Completeness [%]	100.0	98.7
Redundancy	6.2	6.2
CC(1/2)	0.996	0.833

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