6WTO

Human JAK2 JH1 domain in complex with Baricitinib

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	PIXEL
Collection date	2019-11-08
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000
Spacegroup name	P 31 2 1
Unit cell lengths	78.972, 78.972, 85.272
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.490 - 1.740
R-factor	0.1983
Rwork	0.197
R-free	0.21800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4e6q
Data reduction software	xia2
Data scaling software	Aimless (0.7.3)
Phasing software	PHASER
Refinement software	PHENIX (1.17)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.490	39.490	1.790
High resolution limit [Å]	1.740	7.780	1.740
Rmerge	0.071	0.035	1.025
Rmeas	0.075	0.038	1.086
Rpim	0.024	0.012	0.354
Total number of observations	316013	3670	21428
Number of reflections	32035	411	2338
<I/σ(I)>	13.1	29.1	2.2
Completeness [%]	99.9	99.3	99.9
Redundancy	9.9	8.9	9.2
CC(1/2)	0.999	0.999	0.728

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	291	1.6-2.4 M sodium malonate, pH 5