4I6Q

JAK3 kinase domain in complex with 2-Phenoxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid ((S)-1-cyclopropyl-ethyl)-amide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	46.874, 75.646, 89.270
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.540 - 1.850
R-factor	0.19809
Rwork	0.196
R-free	0.24510
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4hvd
RMSD bond length	0.018
RMSD bond angle	1.872
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]	41.540	1.930
High resolution limit [Å]	1.850	1.850
Number of reflections	25796
<I/σ(I)>	16.4	1.9
Completeness [%]	97.7	81.2
Redundancy	5.4	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	293	30% PEG3350, 0.1M MES, 0.2M MgCl, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K