3OWL

Human CK2 catalytic domain in complex with a benzopyridoindole derivative inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	CCD
Collection date	2008-11-06
Detector	ADSC QUANTUM 315
Wavelength(s)	0.873
Spacegroup name	P 1 21 1
Unit cell lengths	59.016, 46.012, 64.130
Unit cell angles	90.00, 111.69, 90.00

Refinement procedure

Resolution	59.590 - 2.100
R-factor	0.20828
Rwork	0.204
R-free	0.26856
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.342
Data reduction software	XDS
Data scaling software	XDS
Phasing software	AMoRE
Refinement software	REFMAC (5.5.0088)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	59.600	2.170
High resolution limit [Å]	2.100	2.100
Rmerge	0.096	0.402
Number of reflections	18672
<I/σ(I)>	9.6	3.7
Completeness [%]	98.5	99.8
Redundancy	3.6	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	36% polyethylene glycol 5000 monomethyl ether, 150 mM ammonium sulfate and 100 mM Tris-HCl, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K