8BAB

Crystal structure of JAK2 JH2-V617F in complex with CB76

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	2020-11-24
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97625
Spacegroup name	P 21 21 21
Unit cell lengths	53.248, 56.802, 114.756
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.370 - 1.550
R-factor	0.1762
Rwork	0.175
R-free	0.20280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4fvr
RMSD bond length	0.019
RMSD bond angle	1.372
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	57.378	1.640
High resolution limit [Å]	1.550	1.550
Number of reflections	97536	15650
<I/σ(I)>	11.93	1.42
Completeness [%]	99.9	99.2
Redundancy	7.1	6.9
CC(1/2)	0.999	0.638

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	277	0.1M Tris pH 8, 20% PEG4000, 0.2M Na-acetate