6TLS

HUMAN CK2 KINASE ALPHA SUBUNIT IN COMPLEX WITH THE ATP-COMPETITIVE INHIBITOR 4,6-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	2015-10-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97935
Spacegroup name	P 42 21 2
Unit cell lengths	128.017, 128.017, 61.148
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.210 - 1.460
R-factor	0.1548
Rwork	0.154
R-free	0.17270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3war
RMSD bond length	0.006
RMSD bond angle	1.333
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]	44.214	1.590
High resolution limit [Å]	1.460	1.500
Rmeas	0.037	0.991
Number of reflections	88427	12923
<I/σ(I)>	21.51	2.08
Completeness [%]	99.9	99.4
Redundancy	25.1	5.06
CC(1/2)	0.999	0.762

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