9T2X

Structure of protein kinase CK2 catalytic subunit CK2alpha' (CSNK2A2 gene product) in complex with the indenoindole-precursor compound JC0151

This is a non-PDB format compatible entry.

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	2025-10-11
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97624
Spacegroup name	P 1
Unit cell lengths	46.274, 47.833, 50.581
Unit cell angles	66.35, 89.80, 89.06

Refinement procedure

Resolution	46.270 - 1.100
R-factor	0.1579
Rwork	0.157
R-free	0.17880
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.108
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.270	1.279
High resolution limit [Å]	1.097	1.097
Rmerge	0.058	0.641
Number of reflections	80362	4018
<I/σ(I)>	7.5	1.5
Completeness [%]	7.5
Redundancy	2.8
CC(1/2)	0.995	0.216

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	900 mM LiCl, 250 mM Tris-HCl pH 8.5, 28 % PEG 6000. Protein (5 mg per mL in 500 mM NaCl, 25 mM Tris-HCl, pH 8.5) was preincubated with indenoindole-type inhibitor 4w at 0.5 mM. Drops were made in 2:1 ratio. Crystal growth was induced by microseeding and optimized by macroseeding