5CF5

CRYSTAL STRUCTURE OF JANUS KINASE 2 IN COMPLEX WITH N,N-DICYCLOPROPYL-7-[(DIMETHYL-1,3-THIAZOL-2-YL)AMINO]-10-ETHYL-3-METHYL-3,5,8,10-TETRAAZATRICYCLO[7.3.0.02,6] DODECA-1(9),2(6),4,7,11-PENTAENE-11-CARBOXAMIDE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-BM
Synchrotron site	APS
Beamline	17-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2009-04-03
Detector	MAR CCD 165 mm
Wavelength(s)	1.000
Spacegroup name	P 41
Unit cell lengths	111.920, 111.920, 70.260
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.950 - 2.450
R-factor	0.1868
Rwork	0.186
R-free	0.19940
RMSD bond length	0.010
RMSD bond angle	1.100
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Refinement software	BUSTER (2.11.6)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.540
High resolution limit [Å]	2.450	2.450
Rmerge		0.456
Number of reflections	32032
<I/σ(I)>	19.9
Completeness [%]	99.8	99.7
Redundancy	3.7	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	295	100MM MES BUFFER, 100MM NACL, 28% (W/V) PEG3350, 2MM DTT AND 200MM TRI-SODIUM CITRATE