9R5F

Crystal structure of human protein kinase CK2 catalytic subunit (isoenzyme ck2alpha'; CSNK2A2 gene product) in complex with 5,6-dibromo-4,7-difluoro-1H-1,2,3-benzotriazole

This is a non-PDB format compatible entry.

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	2022-04-07
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.8731
Spacegroup name	P 1
Unit cell lengths	46.367, 47.779, 50.570
Unit cell angles	113.45, 90.20, 90.62

Refinement procedure

Resolution	32.930 - 1.190
R-factor	0.128
Rwork	0.127
R-free	0.15470
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.256
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]	46.552	1.313
High resolution limit [Å]	1.190	1.190
Rmerge	7.200	1.096
Number of reflections	82712	4136
<I/σ(I)>	10.3	2.2
Completeness [%]	63.9
Redundancy	3.2
CC(1/2)	0.994	0.374

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293.15	Reservoir: 900 mM LiCl, 100 mM TRIS-HCl pH 8.5, 28 % PEG6000 Protein/ligand mix: 5 mg per mL Ck2alpha Prime including 2 mM ligand and 10 % DMSO Drop: 2:1 mix of protein/ligand vs reservoir optimization: Micro- and Macroseeding