7ZYD

Structure of Compound 6 Bound to CK2alpha

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	2014-04-25
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.917310
Spacegroup name	P 1 21 1
Unit cell lengths	58.720, 45.895, 63.501
Unit cell angles	90.00, 111.66, 90.00

Refinement procedure

Resolution	36.230 - 1.404
R-factor	0.1987
Rwork	0.198
R-free	0.21390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5moh
RMSD bond length	0.019
RMSD bond angle	1.420
Data reduction software	XDS
Data scaling software	Aimless (0.5.4)
Phasing software	PHASER
Refinement software	BUSTER (2.10.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.230	1.408
High resolution limit [Å]	1.404	1.404
Rmerge	0.037	0.446
Rmeas	0.044	0.346
Rpim	0.024	0.192
Total number of observations	200877	54124
Number of reflections	61404	17371
<I/σ(I)>	16.1	3.4
Completeness [%]	99.7	99.5
Redundancy	3.3	2.8
CC(1/2)	0.998	0.907

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	112.5mM Mes pH 6.5, 35% glycerol ethoxylate, 180 mM ammonium acetate