8C5Q

CK2 kinase bound to inhibitor AB668

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	2022-10-05
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.97625
Spacegroup name	P 43 21 2
Unit cell lengths	127.521, 127.521, 125.065
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.090 - 2.500
R-factor	0.2164
Rwork	0.215
R-free	0.25530
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.982
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	51.640	2.590
High resolution limit [Å]	2.500	2.500
Rmerge	0.095
Number of reflections	36228	3561
<I/σ(I)>	11.5
Completeness [%]	99.7
Redundancy	5.5
CC(1/2)	0.984	0.672

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	286	33% polyethylene glycol methyl ether 5000, 0.2 M ammonium sulfate, 0.1 MES pH 6.5