9HYH

Protein kinase CK2 catalytic subunit alpha (CSNK2A1 gene product) in complex with F2X-Entry screen fragment D02 and CX-4945 (Silmitasertib)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-11-28
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.87313
Spacegroup name	P 43 21 2
Unit cell lengths	127.172, 127.172, 124.930
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	72.980 - 1.960
R-factor	0.2011
Rwork	0.201
R-free	0.24100
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.802
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]	72.984	1.993
High resolution limit [Å]	1.960	1.960
Rmerge	0.340	4.378
Rpim	0.067	0.887
Number of reflections	73855	3609
<I/σ(I)>	8.9	1.3
Completeness [%]	100.0
Redundancy	26.3
CC(1/2)	0.997	0.349

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 % 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 plus 2 microliter reservoir