6VGL

JAK2 JH1 in complex with ruxolitinib

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2019-12-04
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.0000
Spacegroup name	P 1 21 1
Unit cell lengths	111.960, 70.440, 112.940
Unit cell angles	90.00, 90.44, 90.00

Refinement procedure

Resolution	52.815 - 1.900
R-factor	0.1821
Rwork	0.180
R-free	0.21680
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]	52.815	1.950
High resolution limit [Å]	1.900	1.900
Rmeas	0.078
Number of reflections	138102	10192
<I/σ(I)>	11.9	0.8
Completeness [%]	99.6	99.9
Redundancy	3.73
CC(1/2)	1.000	0.340

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 sodium chloride, 25% PEG3350