5CLP

Crystal Structure of CK2alpha with 3,4-dichlorophenethylamine 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	2013-10-07
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9762
Spacegroup name	C 2 2 21
Unit cell lengths	65.038, 69.025, 334.347
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	167.170 - 1.684
R-factor	0.1785
Rwork	0.178
R-free	0.19330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3war
RMSD bond length	0.010
RMSD bond angle	0.880
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]	167.170	1.689
High resolution limit [Å]	1.684	1.684
Rmerge	0.077	0.877
Rpim	0.033	0.311
Total number of observations	564270	82905
Number of reflections	85744
<I/σ(I)>	14.3	2.2
Completeness [%]	100.0	100
Redundancy	6.6	6.3
CC(1/2)	0.998	0.841

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