9QRJ

Protein Kinase CK2 and bivalent inhibitors

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	2024-07-19
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.96546
Spacegroup name	P 43 21 2
Unit cell lengths	126.520, 126.520, 126.734
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	73.090 - 2.730
R-factor	0.2053
Rwork	0.203
R-free	0.25630
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.043
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX ((1.19_4092: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	89.540	2.860
High resolution limit [Å]	2.730	2.730
Rmerge	0.122	1.933
Rmeas	0.127	2.012
Rpim	0.036	0.555
Total number of observations		46619
Number of reflections	52311	3624
<I/σ(I)>	16.2	1.2
Completeness [%]	99.8
Redundancy	12.6	12.9
CC(1/2)	0.999	0.536

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	33 % polyethylene glycol methyl ether 5000, 0.2 M ammonium sulfate, 0.1 MES pH 6.5