9FBI

Structure of human protein kinase CK2 catalytic subunit (CK2alpha', CSNK2A2 gene product) in complex with the cyclic peptidomimetic compound 12 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 ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-11-16
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.885602
Spacegroup name	P 1 21 1
Unit cell lengths	46.452, 71.068, 102.878
Unit cell angles	90.00, 91.97, 90.00

Refinement procedure

Resolution	58.460 - 1.161
R-factor	0.1456
Rwork	0.145
R-free	0.18470
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	1.428
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]	58.462	1.329
High resolution limit [Å]	1.161	1.161
Rmerge	0.081	1.275
Rmeas	0.096	1.436
Rpim	0.040	0.770
Number of reflections	119426	5971
<I/σ(I)>	7.2	1.8
Completeness [%]	52.0
Redundancy	4.9
CC(1/2)	0.906	0.535

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	protein solution: 90 mikroliter CK2alpha'-Cys336Ser solution (5 mg/ml in 500 mmol/l NaCl, 25 mmol/l Tris/HCl, pH 8.5) was mixed with 10 mikroliter 10 millimolar FMP37 in DMSO and incubated for 30 min. reservoir: 810 mmol/l LiCl, 100 mM Tris/HCl, pH 8.5, 28%(w/v) PEG6000. crystallization drop: 4 mikroliter protein solution plus 2 mikroliter reservoir solution.