9QSV

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)	0.965459
Spacegroup name	P 43 21 2
Unit cell lengths	127.747, 127.747, 126.910
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	90.030 - 2.780
R-factor	0.2099
Rwork	0.207
R-free	0.27280
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.046
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]	90.331	2.885
High resolution limit [Å]	2.664	2.664
Rmerge	0.150	1.069
Rmeas	0.157	1.181
Rpim	0.045	0.495
Total number of observations		6761
Number of reflections	50233	1235
<I/σ(I)>	11.1	1.4
Completeness [%]	80.6
Redundancy	11.7	5.5

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.