9TM3

Monoclinic crystal 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	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-11-05
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.96770
Spacegroup name	P 1 21 1
Unit cell lengths	46.761, 72.206, 102.192
Unit cell angles	90.00, 91.91, 90.00

Refinement procedure

Resolution	58.960 - 1.200
R-factor	0.1403
Rwork	0.138
R-free	0.17820
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.103
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]	58.960	1.372
High resolution limit [Å]	1.200	1.204
Rmerge	0.057	0.458
Number of reflections	120002	6000
<I/σ(I)>	7.4	1.5
Completeness [%]	57.3
Redundancy	2.1
CC(1/2)	0.992	0.619

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Protein: 5 mg per mL in 500 mM NaCl, 25 mM Tris-HCl, pH 8.5 Reservoir: 810 mM LiCl, 250 mM Tris-HCl, pH 8.5, 28 % PEG 6000 Drop: 3 microliter protein mixed with 3 microliter reservoir Optimization by macroseeding and microseeding Complex formation by soaking