8BPV

Crystal structure of JAK2 JH1 in complex with pacritinib

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)	0.97625
Spacegroup name	C 1 2 1
Unit cell lengths	108.066, 68.959, 49.963
Unit cell angles	90.00, 98.85, 90.00

Refinement procedure

Resolution	57.930 - 1.700
R-factor	0.173
Rwork	0.172
R-free	0.19770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6vn8
RMSD bond length	0.013
RMSD bond angle	1.056
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	57.930	1.730
High resolution limit [Å]	1.700	1.700
Number of reflections	39960	2142
<I/σ(I)>	13.7
Completeness [%]	100.0
Redundancy	6.9
CC(1/2)	0.999	0.693

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.2	295	1.6 M Na-malonate, 0.1 M Gly-Gly pH 8.2