4HVD

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

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)	0.97929
Spacegroup name	P 21 21 21
Unit cell lengths	46.816, 75.416, 89.392
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.740 - 1.850
R-factor	0.22466
Rwork	0.223
R-free	0.25918
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1yvj
RMSD bond length	0.007
RMSD bond angle	0.976
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.680	1.900
High resolution limit [Å]	1.850	1.850
Number of reflections	21755
<I/σ(I)>	26.9	2.3
Completeness [%]	82.7	17
Redundancy	4.7	1.5

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