4HVG

JAK3 kinase domain in complex with 2-Cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid ((S)-2-hydroxy-1,2-dimethyl-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)	0.97946
Spacegroup name	P 21 21 21
Unit cell lengths	47.520, 75.555, 89.384
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.260 - 2.750
R-factor	0.21429
Rwork	0.211
R-free	0.27392
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4hvd
RMSD bond length	0.011
RMSD bond angle	1.565
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]	40.260	2.850
High resolution limit [Å]	2.750	2.750
Number of reflections	8852
<I/σ(I)>	12.2	1.94
Completeness [%]	100.0	100
Redundancy	7	6.3

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