3Q9W

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	CCD
Collection date	2008-03-07
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.972937
Spacegroup name	P 1 21 1
Unit cell lengths	58.337, 45.619, 62.613
Unit cell angles	90.00, 111.88, 90.00

Refinement procedure

Resolution	58.120 - 1.700
R-factor	0.173
Rwork	0.170
R-free	0.22340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2pvr
RMSD bond length	0.023
RMSD bond angle	2.032
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.25)
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	58.124	58.302	1.790
High resolution limit [Å]	1.700	5.380	1.700
Rmerge	0.062	0.033	0.305
Rmeas		0.040	0.408
Rpim		0.023	0.267
Total number of observations		3091	5230
Number of reflections	30551
<I/σ(I)>	14.3	29.4	2.7
Completeness [%]	90.3	94.7	58.1
Redundancy	2.7	2.9	1.8

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