6WTN

Human JAK2 JH1 domain in complex with Ruxolitinib

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	78.850, 78.850, 84.827
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.030 - 1.830
R-factor	0.1883
Rwork	0.187
R-free	0.20840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5usy
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]	36.040	36.040	1.880
High resolution limit [Å]	1.830	8.180	1.830
Rmerge	0.076	0.037	0.835
Rmeas	0.083	0.041	0.908
Rpim	0.032	0.016	0.353
Total number of observations	179497	2123	12663
Number of reflections	27349	363	1992
<I/σ(I)>	10.8	23.7	2.1
Completeness [%]	99.9	99.3	99.9
Redundancy	6.6	5.8	6.4
CC(1/2)	0.998	0.999	0.718

Crystallization Conditions

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