5CQW

Tetragonal Complex Structure of Protein Kinase CK2 Catalytic Subunit with a Benzotriazole-Based Inhibitor Generated by click-chemistry

Replaces:  4BXA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-05-06
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.0000
Spacegroup name	P 43 21 2
Unit cell lengths	127.092, 127.092, 126.836
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.934 - 2.650
R-factor	0.1847
Rwork	0.182
R-free	0.22870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3nga
RMSD bond length	0.002
RMSD bond angle	0.584
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHENIX
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.930	2.790
High resolution limit [Å]	2.650	2.650
Rmerge	0.140	1.173
Number of reflections	30832
<I/σ(I)>	13.1	2
Completeness [%]	100.0	100
Redundancy	7.4	4.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	Protein solution: 6 mg/ml CK2alpha, 1 mM Inhibitor, 10 %(v/v) DMSO, 250 mM NaCl, 12.5 mM Tris/HCl, pH 8.5; Reservoir: 25 %(w/v) PEG 3350, 0.2 M Lithiumsulfate, 0.1 M Bis-Tris/HCl, pH 5.5; drop: 1 Mikroliter pre-incubated CK2alpha/Inhibitor solution and 1 Mikroliter reservoir