9QSR

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	128.707, 128.707, 123.050
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	88.940 - 2.830
R-factor	0.2709
Rwork	0.268
R-free	0.32610
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.124
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]	128.710	2.980
High resolution limit [Å]	2.830	2.830
Rmerge	0.143	1.530
Rmeas	0.150	1.618
Rpim	0.045	0.512
Total number of observations		32692
Number of reflections	45828	3526
<I/σ(I)>	12.8	1.3
Completeness [%]	99.3
Redundancy	11.8	9.3
CC(1/2)	0.997	0.727

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.