9QRI

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 ID30B
Synchrotron site	ESRF
Beamline	ID30B
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	127.136, 127.136, 124.999
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.950 - 2.350
R-factor	0.2016
Rwork	0.199
R-free	0.24350
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.003
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX ((1.19_4092: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.950	2.430
High resolution limit [Å]	2.350	2.350
Rmerge	0.083	1.982
Rmeas	0.086	2.087
Rpim	0.024	0.649
Total number of observations		42479
Number of reflections	81443	4149
<I/σ(I)>	18.5	1
Completeness [%]	100.0
Redundancy	12.5	10.2
CC(1/2)	0.999	0.548

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.