3Q9X

Crystal structure of human CK2 alpha in complex with emodin at pH 6.5

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	2008-03-06
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.972937
Spacegroup name	P 43 21 2
Unit cell lengths	128.010, 128.010, 124.597
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	73.320 - 2.200
R-factor	0.1966
Rwork	0.194
R-free	0.24310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2pvr
RMSD bond length	0.023
RMSD bond angle	1.959
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]	73.320	73.324	2.320
High resolution limit [Å]	2.200	6.960	2.200
Rmerge	0.086	0.037	0.583
Rmeas		0.046	0.757
Rpim		0.027	0.477
Total number of observations		3417	12864
Number of reflections	44592
<I/σ(I)>	8.1	23.4	1.7
Completeness [%]	85.5	74.6	86.4
Redundancy	2.3	2.6	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	20% PEG 5000 MME, 0.2M ammonium sulfate, 0.1M Mes, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K