6TLP

HUMAN CK2 KINASE ALPHA SUBUNIT IN COMPLEX WITH THE ATP-COMPETITIVE INHIBITOR 5,6-DIBROMOBENZOTRIAZOLE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-11-03
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.91170
Spacegroup name	P 42 21 2
Unit cell lengths	127.224, 127.224, 60.881
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.180 - 1.930
R-factor	0.155
Rwork	0.153
R-free	0.18860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3war
RMSD bond length	0.005
RMSD bond angle	1.268
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]	36.180	2.040
High resolution limit [Å]	1.930	1.930
Rmeas	0.142	1.703
Number of reflections	38226	6054
<I/σ(I)>	22.69	1.98
Completeness [%]	99.9	99.5
Redundancy	26.24	25.37
CC(1/2)	0.999	0.807

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