8BA4

Crystal structure of JAK2 JH2-V617F in complex with Bemcentinib

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 1
Unit cell lengths	55.574, 57.092, 60.706
Unit cell angles	90.06, 116.01, 115.64

Refinement procedure

Resolution	50.020 - 2.100
R-factor	0.2186
Rwork	0.216
R-free	0.27430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4fvr
RMSD bond length	0.003
RMSD bond angle	0.599
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]	53.021	2.230
High resolution limit [Å]	2.100	2.100
Number of reflections	65757	10618
<I/σ(I)>	6.62	1.13
Completeness [%]	95.3	95.2
Redundancy	1.8	1.9
CC(1/2)	0.995	0.461

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