4QT1

JAK3 kinase domain in complex with 1-[(3S)-1-isobutylsulfonyl-3-piperidyl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97946
Spacegroup name	P 21 21 21
Unit cell lengths	46.921, 75.703, 89.729
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.860 - 2.400
R-factor	0.21009
Rwork	0.207
R-free	0.27256
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4hvd
RMSD bond length	0.011
RMSD bond angle	1.409
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	REFMAC
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.860	2.500
High resolution limit [Å]	2.400	2.400
Number of reflections	11477
<I/σ(I)>	11.9	1.82
Completeness [%]	92.3	52.4
Redundancy	5.1	1.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	293	30% PEG 3350, 0.1M MES, 0.2M MgCl, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K