9FBL

Structure of human protein kinase CK2 catalytic subunit (CK2alpha, CSNK2A1 gene product) in complex with the cyclic peptidomimetic compound 15 discovered by high-throughput screening

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	2023-06-15
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.8856
Spacegroup name	P 21 21 2
Unit cell lengths	77.952, 206.560, 76.772
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	72.930 - 2.180
R-factor	0.2104
Rwork	0.209
R-free	0.26600
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.448
Data reduction software	autoPROC
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	PHENIX (1.21_5207)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	72.931	2.403
High resolution limit [Å]	2.176	2.176
Rmerge	0.479	8.397
Rmeas	0.493	8.637
Rpim	0.116	1.999
Number of reflections	39662	1983
<I/σ(I)>	8.1	1.6
Completeness [%]	60.2	11.9
Redundancy	17.6	17.7
CC(1/2)	0.990	0.502

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	protein solution: 97.5 mikroliter CK2alpha-1-335 solution (7 mg/ml in 500 mmol/l NaCl, 25 mmol/l Tris/HCl, pH 8.5) was mixed with 2.5 mikroliter 20 millimolar FMP35 in DMSO and incubated for 30 min. reservoir: 1.5 mol/l lithium sulphate, 100 mM sodium HEPES buffer pH 7.5. crystallization drop: 200 nanoliter protein solution plus 100 nanoliter reservoir.