6TLV

HUMAN CK2 KINASE ALPHA SUBUNIT IN COMPLEX WITH THE ATP-COMPETITIVE INHIBITOR 5-BROMOBENZOTRIAZOLE

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	128.782, 128.782, 60.910
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.470 - 1.670
R-factor	0.1458
Rwork	0.144
R-free	0.17260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3war
RMSD bond length	0.008
RMSD bond angle	1.441
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.500	1.770
High resolution limit [Å]	1.670	1.670
Rmeas	0.091	1.287
Number of reflections	59111	9019
<I/σ(I)>	20.59	2.11
Completeness [%]	99.2	95.5
Redundancy	24.4	22.2
CC(1/2)	0.999	0.856

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