6SPW

Structure of protein kinase CK2 catalytic subunit with the CK2beta-competitive bisubstrate inhibitor ARC3140

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-06-13
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.12713
Spacegroup name	P 21 21 21
Unit cell lengths	47.503, 85.171, 90.432
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.586 - 1.599
R-factor	0.1658
Rwork	0.165
R-free	0.19600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2pvr
RMSD bond length	0.017
RMSD bond angle	1.377
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.590	1.656
High resolution limit [Å]	1.599	1.599
Rmerge	0.100	0.794
Number of reflections	49166	4788
<I/σ(I)>	11.56	1.98
Completeness [%]	99.8	98.84
Redundancy	6.1	6.1
CC(1/2)	0.999	0.894

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	1 MIKROLITER OF THE CK2ALPHA/ARC3140 MIXTURE (COMPOSITION: 7 MG/ML CK2ALPHA ENZYME, 1 MILLIMOLAR ARC3140, 10 % DIMETHYL SULFOXIDE, 450 MM NACL, 22.5 MM TRIS/HCL, PH 8.5) WAS MIXED WITH 2.5 MIKROLITER RESERVOIR SOLUTION (COMPOSITION: 30 % PEG4000, 0.2 M AMMONIUM ACETATE, 0.1 M SODIUM CITRATE, PH 5.6) FOLLOWED BY VAPOUR DIFFUSION EQUILIBRATION AGAINST MICROLITER OF THE RESERVOIR SOLUTION.