4HVI

JAK3 kinase domain in complex with 2-Cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid ((R)-1-methyl-2-oxo-2-piperidin-1-yl-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	47.094, 75.741, 89.915
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.960 - 2.400
R-factor	0.23835
Rwork	0.235
R-free	0.30333
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4hvd
RMSD bond length	0.010
RMSD bond angle	1.218
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]	44.960	2.460
High resolution limit [Å]	2.400	2.400
Number of reflections	11992
<I/σ(I)>	17.5	2.3
Completeness [%]	96.0	72.2
Redundancy	5.4	4

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