6SPX

Structure of protein kinase CK2 catalytic subunit in complex with the CK2beta-competitive bisubstrate inhibitor ARC1502

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-10-20
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.0000
Spacegroup name	P 1 21 1
Unit cell lengths	57.761, 45.717, 63.727
Unit cell angles	90.00, 110.69, 90.00

Refinement procedure

Resolution	49.720 - 1.994
R-factor	0.1861
Rwork	0.184
R-free	0.22280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2pvr
RMSD bond length	0.004
RMSD bond angle	0.894
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.723	2.266
High resolution limit [Å]	1.994	1.994
Rmerge	0.208	0.520
Number of reflections	19533	3380
<I/σ(I)>	15.91	2.76
Completeness [%]	93.4	66.25
Redundancy	4.4	3.2
CC(1/2)	0.967	0.669

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	1 microliter of the CK2alpha/ARC1502 mixture (composition: 7 mg/ml CK2alpha enzyme, 1 mM ARC1502, 10 % dimethyl sulfoxide, 450 mM NaCl, 25 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 100 microliter of the reservoir solution.