6VNE

JAK2 JH1 in complex with Fedratinib

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	2019-11-21
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0332
Spacegroup name	P 41
Unit cell lengths	114.240, 114.240, 70.891
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.478 - 2.320
R-factor	0.2185
Rwork	0.217
R-free	0.25630
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]	44.500	2.400
High resolution limit [Å]	2.300	2.300
Rmeas	0.236
Number of reflections	74686	5326
<I/σ(I)>	5.7
Completeness [%]	99.7
Redundancy	6.4
CC(1/2)	0.990	0.100

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