9QSS

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 BM30A
Synchrotron site	ESRF
Beamline	BM30A
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	127.517, 127.517, 125.900
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	89.590 - 2.880
R-factor	0.203
Rwork	0.201
R-free	0.23560
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.035
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.19_4092: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	127.520	3.030
High resolution limit [Å]	2.880	2.880
Rmerge	0.112	1.303
Rmeas	0.118	1.387
Rpim	0.034	0.456
Total number of observations		24999
Number of reflections	43984	3047
<I/σ(I)>	16.5	1.4
Completeness [%]	98.2
Redundancy	11.8	8.2
CC(1/2)	0.999	0.563

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.