5CF6

CRYSTAL STRUCTURE OF JANUS KINASE 2 IN COMPLEX WITH N,N-DICYCLOPROPYL-10-[(2S)-2,3-DIHYDROXYPROPYL]-3-METHYL-7-(METHYLAMINO)-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	2008-02-27
Detector	MAR CCD 165 mm
Wavelength(s)	1.00
Spacegroup name	P 41
Unit cell lengths	111.640, 111.640, 70.417
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.930 - 2.500
R-factor	0.1871
Rwork	0.186
R-free	0.21390
RMSD bond length	0.010
RMSD bond angle	1.100
Data reduction software	HKL-2000 ((DENZO))
Data scaling software	HKL-2000 ((SCALEPACK))
Refinement software	BUSTER (2.11.6)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.590
High resolution limit [Å]	2.500	2.500
Rmerge	0.073	0.491
Number of reflections	29975
<I/σ(I)>	16.7	2.4
Completeness [%]	99.3	98.7
Redundancy	3.1	2.9

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