7APF

Crystal structure of JAK3 in complex with FM601 (compound 10a)

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	63.667, 62.498, 67.869
Unit cell angles	90.00, 101.32, 90.00

Refinement procedure

Resolution	45.560 - 1.950
R-factor	0.2062
Rwork	0.203
R-free	0.25490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5lwm
RMSD bond length	0.013
RMSD bond angle	1.299
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]	45.560	45.560	2.020
High resolution limit [Å]	1.950	7.550	1.950
Rmerge	0.108	0.075	0.721
Rmeas	0.129	0.082	0.872
Rpim	0.052	0.034	0.350
Number of reflections	37245	699	3630
<I/σ(I)>	8.2		2.4
Completeness [%]	97.6	99.5	97.7
Redundancy	6	5.9	6.1
CC(1/2)	0.994	0.995	0.823

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, 0.1 M MES, pH 5.5