9QSU

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 ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
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	128.415, 128.415, 126.156
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	73.700 - 2.730
R-factor	0.2047
Rwork	0.202
R-free	0.25810
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.033
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]	128.410	2.870
High resolution limit [Å]	2.730	2.730
Rmerge	0.271	2.139
Rmeas	0.282	2.222
Rpim	0.077	0.597
Total number of observations		50932
Number of reflections	53162	3711
<I/σ(I)>	9.5	1.3
Completeness [%]	99.9
Redundancy	13.4	13.7
CC(1/2)	0.996	0.582

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.