7APG

Crystal structure of JAK3 in complex with FM587 (compound 9a)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-04-18
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.99986
Spacegroup name	P 1 21 1
Unit cell lengths	57.469, 112.883, 102.897
Unit cell angles	90.00, 97.21, 90.00

Refinement procedure

Resolution	49.390 - 2.400
R-factor	0.2143
Rwork	0.212
R-free	0.25570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5lwm
RMSD bond length	0.010
RMSD bond angle	1.082
Data reduction software	XDS
Data scaling software	Aimless (0.7.1)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0222)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.390	49.390	2.530
High resolution limit [Å]	2.400	7.590	2.400
Rmerge	0.126	0.056	0.629
Rmeas	0.162	0.063	0.837
Rpim	0.075	0.029	0.398
Number of reflections	50511	1662	7245
<I/σ(I)>	6.6		1.8
Completeness [%]	99.2	99.7	98.1
Redundancy	4.6	4.7	4.3
CC(1/2)	0.994	0.995	0.791

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	277.15	25% PEG 3350, 0.1-0.2 M MgCl2 and 0.1 M MES, pH 5.5