5CSH

Crystal Structure of CK2alpha with Compound 4 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	2014-03-06
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9188
Spacegroup name	C 2 2 21
Unit cell lengths	64.296, 69.150, 334.009
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	83.500 - 1.590
R-factor	0.1937
Rwork	0.193
R-free	0.20670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3war
RMSD bond length	0.011
RMSD bond angle	0.950
Data reduction software	XDS
Data scaling software	Aimless (0.2.14)
Phasing software	PHASER
Refinement software	BUSTER-TNT

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	111.340	111.340	1.680
High resolution limit [Å]	1.590	5.030	1.590
Rmerge	0.032	0.015	0.462
Rpim	0.019	0.009	0.279
Total number of observations	367334	12275	53196
Number of reflections	100179
<I/σ(I)>	20.3	63.9	2.5
Completeness [%]	99.5	98.7	99.9
Redundancy	3.7	3.6	3.7
CC(1/2)	1.000	0.999	0.811

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