5TS8

Z. MAYS 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, 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
Wavelength(s)	0.9116
Spacegroup name	P 21 21 21
Unit cell lengths	54.311, 59.726, 105.385
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.960 - 1.450
R-factor	0.14989
Rwork	0.149
R-free	0.16945
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4rlk
RMSD bond length	0.012
RMSD bond angle	1.454
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]	51.960	1.540
High resolution limit [Å]	1.450	1.450
Rmerge	0.057	0.550
Number of reflections	60461
<I/σ(I)>	14.19	2.81
Completeness [%]	98.0	95.9
Redundancy	3.23	2.78
CC(1/2)	0.990	0.840

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	pH 7.5 (1M Sodium HEPES; MOPS), 40% v/v PEG 500* MME; 20 % w/v PEG 20K; 0.2M Sodium formate; 0.2M Ammonium acetate; 0.2M Sodium citrate tribasic dihydrate; 0.2M Sodium potassium tartrate tetrahydrate; 0.2M Sodium oxamate