3Q9Y

Crystal structure of human CK2 alpha in complex with Quinalizarin at pH 8.5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 5.2R
Synchrotron site	ELETTRA
Beamline	5.2R
Temperature [K]	100
Detector technology	CCD
Collection date	2008-09-19
Detector	MAR CCD 165 mm
Wavelength(s)	1.2
Spacegroup name	P 1 21 1
Unit cell lengths	58.664, 45.910, 63.628
Unit cell angles	90.00, 111.89, 90.00

Refinement procedure

Resolution	35.100 - 1.800
R-factor	0.1867
Rwork	0.184
R-free	0.24090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2pvr
RMSD bond length	0.024
RMSD bond angle	1.867
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.25)
Phasing software	PHASER
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	54.470	54.473	1.880
High resolution limit [Å]	1.780	5.630	1.780
Rmerge	0.091	0.045	0.500
Rmeas		0.054	0.609
Rpim		0.030	0.342
Total number of observations		3340	7893
Number of reflections	27533
<I/σ(I)>	12.7	34.2	1.8
Completeness [%]	91.2	97.1	62.4
Redundancy	3.5	3.4	2.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	30% PEG 4000, 0.2M lithium sulfate, 0.1M TrisHCl, pH 8.5, vapor diffusion, sitting drop, temperature 293K