9QB6

Protein kinase CK2 catalytic subunit alpha' (CSNK2A2 gene product) in complex with F2X-Entry screen fragment H02 and CX-4945 (Silmitasertib)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-04-18
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.91840
Spacegroup name	P 1
Unit cell lengths	46.453, 47.708, 50.496
Unit cell angles	66.62, 89.80, 88.43

Refinement procedure

Resolution	46.350 - 1.050
R-factor	0.1269
Rwork	0.127
R-free	0.14390
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.097
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.434	1.154
High resolution limit [Å]	1.050	1.050
Rmerge	0.047	0.965
Rpim	0.019	0.400
Number of reflections	136261	6813
<I/σ(I)>	15.9	1.7
Completeness [%]	74.0
Redundancy	6.9
CC(1/2)	1.000	0.685

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Original reservoir: 900 mM LiCl, 250 mM Tris HCl, pH 8.5, 28 % PEG 6000 Protein mixture: 5 mg/mL CK2alpha Prime in 500 mM NaCl, 25 mM Tris HCl, pH 8.5, 1 mM CX-4945 and 5 % DMSO Drop: 2 microliter reservoir, 4 microliter protein/CX-4945 mix Crystal optimization by micro- and macroseeding Ligand soaking: 100 mM ligand in 900 mM LiCl, 250 mM Tris HCl, pH 8.5, 28 % PEG 6000, 5 % DMSO Equilibration for 24 h against new reservoir: 900 mM LiCl, 250 mM Tris HCl, pH 8.5, saturated PEG 6000