6VN8

JAK2 JH1 in complex with baricitinib

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-10-16
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0332
Spacegroup name	P 41
Unit cell lengths	112.203, 112.203, 71.083
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.038 - 1.900
R-factor	0.1848
Rwork	0.184
R-free	0.21470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xa4
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.14-3260_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.038	1.970
High resolution limit [Å]	1.900	1.900
Rmeas	0.109
Number of reflections	135698	6913
<I/σ(I)>	11.7	0.7
Completeness [%]	100.0	100
Redundancy	6.7
CC(1/2)	1.000	0.320

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	291	0.1 M Bis-Tris pH 5.5, 0.2 M NaCl, 25% PEG 3350