5CF4

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	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2008-05-16
Detector	RIGAKU SATURN 92
Wavelength(s)	1.54
Spacegroup name	P 41
Unit cell lengths	112.460, 112.460, 70.500
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.100 - 2.380
R-factor	0.2523
Rwork	0.252
R-free	0.25270
RMSD bond length	0.010
RMSD bond angle	1.110
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	2.470
High resolution limit [Å]	2.380	2.380
Rmerge	0.137	0.462
Number of reflections	35435
<I/σ(I)>	11.9	3.3
Completeness [%]	99.7	100
Redundancy	6.7	5

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