7QGE

H. SAPIENS CK2 KINASE ALPHA SUBUNIT IN COMPLEX WITH THE ATP-COMPETITIVE INHIBITOR 5,6,7,8-TETRABROMOBENZOTRIAZOLE (TBBt) AT PH 8.5

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	127.839, 127.839, 61.231
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.200 - 2.270
R-factor	0.1728
Rwork	0.171
R-free	0.20540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3war
RMSD bond length	0.007
RMSD bond angle	1.223
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.200	2.410
High resolution limit [Å]	2.270	2.270
Rmeas	0.115	1.749
Number of reflections	24013	3783
<I/σ(I)>	26.13	2.53
Completeness [%]	99.8	99.5
Redundancy	26.28	26.51
CC(1/2)	1.000	0.845

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	290	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 20 000, and 0.1 M buffering solution of Tris/BICINE pH 8.5