8QQB

Crystal structure of protein kinase CK2 catalytic subunit in complex with a Dibromo Dihydro Dibenzofuranone derivative

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-06-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.8856
Spacegroup name	P 43 21 2
Unit cell lengths	128.242, 128.242, 124.547
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.010 - 2.260
R-factor	0.2029
Rwork	0.201
R-free	0.23890
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.440
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	57.010	2.341
High resolution limit [Å]	2.260	2.260
Rmerge	0.318	3.726
Rmeas	0.332	3.889
Rpim	0.095	1.106
Number of reflections	29856	209
<I/σ(I)>	8.4	1.9
Completeness [%]	60.7	4.32
Redundancy	12
CC(1/2)	0.994	0.647

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Initial drops were prepared by mixing two parts of a solution of 5 mg per mL CK2alpha1-335 including 1 mM 12c together with one part of the reservoir solution containing 30 % (weight per volume), PEG8000, 0.2 M (NH4)2SO4, and 0.1 M sodium cacodylate, pH 6.5. Crystallization was induced by microseeding.