4RIO

Crystal structure of JAK3 kinase domain in complex with a pyrrolopyridazine carboxamide inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	CCD
Collection date	2010-04-02
Detector	RAYONIX MX-300
Spacegroup name	P 21 21 21
Unit cell lengths	47.540, 75.440, 87.980
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.830 - 2.690
R-factor	0.2181
Rwork	0.215
R-free	0.28140
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.130
Data reduction software	HKL-2000 ((DENZO))
Data scaling software	HKL-2000 ((SCALEPACK))
Refinement software	BUSTER (2.11.5)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.800
High resolution limit [Å]	2.700	2.700
Rmerge	0.179	0.611
Number of reflections	9255
<I/σ(I)>	9.9	2.7
Completeness [%]	99.6	98.9
Redundancy	5.9	5.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.8	293	30% PEG-3350, 200MM MAGNESIUM CHLORIDE 100MM BIS-TRIS PH 5.8, VAPOR DIFFUSION, HANGING DROP, temperature 293K