5VO6

CRYSTAL STRUCTURE OF JAK3 KINASE DOMAIN IN COMPLEX WITH A PYRROLOPYRIDAZINE 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	2010-05-09
Detector	RAYONIX MX-300
Wavelength(s)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	47.350, 75.040, 86.960
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.480 - 2.650
R-factor	0.215
Rwork	0.209
R-free	0.28400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.100
Data reduction software	XDS
Data scaling software	Aimless
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	86.960	2.790
High resolution limit [Å]	2.650	2.650
Rmerge	0.145	0.813
Number of reflections	9467
<I/σ(I)>	9.2	2.2
Completeness [%]	99.9	100
Redundancy	5.9	6.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		300	NULL