8QWY

Crystal structure of human Casein Kinase II subunit alpha (CK2a1) in complex with 4-(6-((5-isopropoxy-2-methoxyphenyl)amino)pyrazin-2-yl)benzoic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-09-09
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000000
Spacegroup name	P 43 21 2
Unit cell lengths	127.968, 127.968, 125.127
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.280 - 2.600
R-factor	0.21313
Rwork	0.211
R-free	0.25095
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.447
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.280	2.720
High resolution limit [Å]	2.600	2.600
Rmerge	0.204	2.785
Rmeas	0.212	2.893
Rpim	0.059	0.777
Total number of observations		53483
Number of reflections	32597	3927
<I/σ(I)>	10.9	1.8
Completeness [%]	99.9
Redundancy	13.2	13.6
CC(1/2)	0.998	0.765

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	5.5	293	0.2 M ammonia sulphate 0.1 M bis-tris pH 5.5 23-26% PEG 335