8BXC

Crystal structure of JAK2 JH1 in complex with itacitinib

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-11-29
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.976250
Spacegroup name	I 1 2 1
Unit cell lengths	99.444, 68.947, 109.888
Unit cell angles	90.00, 99.57, 90.00

Refinement procedure

Resolution	79.590 - 1.900
R-factor	0.185
Rwork	0.184
R-free	0.21200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6vn8
RMSD bond length	0.005
RMSD bond angle	0.895
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	79.590	1.940
High resolution limit [Å]	1.900	1.900
Number of reflections	57900	3635
<I/σ(I)>	9.4	1.7
Completeness [%]	99.8	98.8
Redundancy	6.9	6.8
CC(1/2)	0.997	0.746

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.2	295	0.1 M Gly-Gly pH 8.2, 2 M Na-malonate