5CF8

CRYSTAL STRUCTURE OF JANUS KINASE 2 IN COMPLEX WITH N,N-DICYCLOPROPYL-10-ETHYL-7-[(3-METHOXYPROPYL)AMINO] -3-METHYL-3,5,8,10-TETRAAZATRICYCLO[7.3.0.0,6] DODECA-1(9),2(6),4,7,11-PENTAENE-11-CARBOXAMIDE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	CCD
Collection date	2008-02-27
Detector	MAR CCD 165 mm
Wavelength(s)	0.9793
Spacegroup name	P 41
Unit cell lengths	112.160, 112.160, 70.670
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.060 - 1.800
R-factor	0.1911
Rwork	0.191
R-free	0.20380
RMSD bond length	0.010
RMSD bond angle	1.000
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	1.860
High resolution limit [Å]	1.800	1.800
Rmerge	0.055	0.494
Number of reflections	80713
<I/σ(I)>	22.5	2.7
Completeness [%]	99.8	100
Redundancy	3.6	3.4

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