6GLB

Crystal structure of JAK3 in complex with Compound 20 (FM484)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-05-16
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97625
Spacegroup name	P 1
Unit cell lengths	41.849, 50.309, 61.588
Unit cell angles	91.74, 90.28, 92.76

Refinement procedure

Resolution	61.560 - 2.000
R-factor	0.23578
Rwork	0.233
R-free	0.29026
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5lwm
RMSD bond length	0.014
RMSD bond angle	1.563
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	61.558	41.799	2.110
High resolution limit [Å]	2.000	6.320	2.000
Rmerge		0.072	0.350
Rmeas	0.154	0.090	0.436
Rpim	0.091	0.053	0.257
Total number of observations	74635	2572	10562
Number of reflections	30795	995	4385
<I/σ(I)>	5.5	10.1	2.4
Completeness [%]	90.9	92.6	89.3
Redundancy	2.4	2.6	2.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277.15	24-30% PEG 3350, 0.1 M MES, pH 5.5-6.0 and 0.1-0.2 M MgCl2