9QST

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	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-10-04
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.87313
Spacegroup name	P 43 21 2
Unit cell lengths	128.040, 128.040, 124.578
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.940 - 2.700
R-factor	0.2041
Rwork	0.202
R-free	0.24340
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.009
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]	128.040	2.830
High resolution limit [Å]	2.700	2.700
Rmerge	0.312	2.068
Rmeas	0.324	2.149
Rpim	0.089	0.578
Total number of observations		51104
Number of reflections	54355	3732
<I/σ(I)>	8.2	1.4
Completeness [%]	99.7
Redundancy	13.3	13.7
CC(1/2)	0.987	0.525

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.