6TLR

HUMAN CK2 KINASE ALPHA SUBUNIT IN COMPLEX WITH THE ATP-COMPETITIVE INHIBITOR 4,7-DIBROMOBENZOTRIAZOLE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-08-06
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.91165
Spacegroup name	P 42 21 2
Unit cell lengths	128.326, 128.326, 61.192
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.280 - 1.640
R-factor	0.15
Rwork	0.149
R-free	0.17760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3war
RMSD bond length	0.007
RMSD bond angle	1.363
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0257)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.280	1.740
High resolution limit [Å]	1.640	1.640
Rmeas	0.066	1.910
Number of reflections	62198	9737
<I/σ(I)>	29.02	2.1
Completeness [%]	98.3	96.7
Redundancy	26.2	26.4
CC(1/2)	1.000	0.779

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	290	0.1 M sodium HEPES/MOPS buffer pH 7.5, 20 mM sodium formate, 20 mM ammonium acetate, 20 mM sodium citrate tribasic dihydrate, 20 mM sodium potassium tartrate tetrahydrate, 20 mM sodium oxamate, 20% polyethylene glycol 550 monomethyl ester, 10% polyethylene glycol 20000