9HZH

Protein kinase CK2 catalytic subunit alpha (CSNK2A1 gene product) in complex with F2X-Entry screen fragment F02 and CX-4945 (Silmitasertib)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-12-07
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97626
Spacegroup name	P 43 21 2
Unit cell lengths	129.488, 129.488, 123.731
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	91.560 - 2.070
R-factor	0.2157
Rwork	0.215
R-free	0.25570
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.433
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (2.0_5885)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	91.562	2.304
High resolution limit [Å]	2.070	2.070
Rmerge	0.330	2.358
Rpim	0.065	0.551
Number of reflections	46064	2303
<I/σ(I)>	11.9	1
Completeness [%]	71.5
Redundancy	26.1
CC(1/2)	0.996	0.168

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Reservoir:200 mM Li2SO4, 100 mM Bis-Tris/HCl, pH 6.5, 35 % (w/v) PEG 3350 Protein/Ligand mix: 5 mg per mL CK2alpha1-335, 100 mM ligand/0.5 mM CX-4945, 10 % DMSO prequilibrated Drop: 4 microliter protein/ligand mix, 2 microliter reservoir solution