9T1Z

JAK2-ruxolitinib complex with an unphosphorylated activation loop

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	2024-11-29
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.976250
Spacegroup name	C 1 2 1
Unit cell lengths	106.510, 69.937, 50.001
Unit cell angles	90.00, 99.84, 90.00

Refinement procedure

Resolution	49.270 - 2.200
R-factor	0.2229
Rwork	0.221
R-free	0.27150
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.004
RMSD bond angle	0.637
Data reduction software	XDS
Data scaling software	Aimless
Refinement software	PHENIX (1.21.1_5286)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	58.200	2.270
High resolution limit [Å]	2.200	2.200
Number of reflections	18301	1569
<I/σ(I)>	5.4	1.2
Completeness [%]	99.2
Redundancy	6.8
CC(1/2)	0.981	0.339

Crystallization Conditions

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