5OWL

Low salt structure of human protein kinase CK2alpha in complex with 3-aminopropyl-4,5,6,7-tetrabromobenzimidazol

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	CCD
Collection date	2016-12-14
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9660
Spacegroup name	P 43 21 2
Unit cell lengths	126.364, 126.364, 125.271
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	63.182 - 2.230
R-factor	0.2114
Rwork	0.210
R-free	0.24880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5cqu
RMSD bond length	0.002
RMSD bond angle	0.498
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	72.750	2.310
High resolution limit [Å]	2.230	2.230
Rmerge	0.091	2.437
Number of reflections	49867	4898
<I/σ(I)>	12.78	0.81
Completeness [%]	99.8	99.8
Redundancy	6	6.1
CC(1/2)		0.426

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	1 MIKROLITER OF THE CK2ALPHA/INHIBITOR MIXTURE (COMPOSITION: 7 MG/ML CK2ALPHA ENZYME, 1 MILLIMOLAR INHIBITOR, 10 % DIMETHYL SULFOXIDE, 450 MM NACL, 22.5 MM TRIS/HCL, PH 8.5) WAS MIXED WITH 1 MIKROLITER RESERVOIR SOLUTION (COMPOSITION: 25 % PEG3350, 0.2 M AMMONIUM SULPHATE, 0.1 M BIS-TRIS BUFFER, PH 5.5) FOLLOWED BY VAPOUR DIFFUSION EQUILIBRATION AGAINST THE RESERVOIR SOLUTION.