7C3N

Crystal structure of JAK3 in complex with Delgocitinib

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2009-04-15
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	53.782, 65.409, 83.646
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.240 - 1.980
R-factor	0.1698
Rwork	0.169
R-free	0.19430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1yvj
RMSD bond length	0.002
RMSD bond angle	0.489
Data reduction software	DIALS (1.14.10)
Data scaling software	Aimless (0.7.3)
Phasing software	MOLREP (11.7.02)
Refinement software	PHENIX (1.17_3644)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.240	2.030
High resolution limit [Å]	1.980	1.980
Rmerge	0.075	0.175
Rmeas	0.084	0.232
Rpim	0.037	0.142
Number of reflections	20398	1206
<I/σ(I)>	9.5
Completeness [%]	96.2	83.6
Redundancy	4	1.9
CC(1/2)	0.996	0.945

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	277.15	50mM Pipes pH6.0, 1.1M sodium malonate, 1.6% glycerol, 10mM DTT