9T20

JAK2-ruxolitinib complex with Y1007F and Y1008F mutations in the 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	107.101, 69.315, 49.667
Unit cell angles	90.00, 99.95, 90.00

Refinement procedure

Resolution	39.420 - 2.200
R-factor	0.244
Rwork	0.242
R-free	0.28400
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.007
RMSD bond angle	0.653
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX (1.21.1_5286)
Refinement software	PHENIX (1.21.1_5286)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	57.930	2.270
High resolution limit [Å]	2.200	2.200
Number of reflections	17998	1522
<I/σ(I)>	8.1	4.1
Completeness [%]	98.6	96.6
Redundancy	6.3	5.1
CC(1/2)	0.988	0.579

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.2	295	0.1 M Gly-Gly pH 8.2, 1.8 M Na-malonate