8B8U

Crystal structure of JAK2 JH2-V617F in complex with HTS-A3

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	46.276, 56.804, 60.656
Unit cell angles	89.97, 79.14, 71.39

Refinement procedure

Resolution	41.190 - 1.500
R-factor	0.2243
Rwork	0.222
R-free	0.25940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4fvr
RMSD bond length	0.007
RMSD bond angle	0.888
Data reduction software	xia2
Data scaling software	xia2
Phasing software	MOLREP
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.190	1.530
High resolution limit [Å]	1.500	1.500
Rmerge	0.061	0.849
Rpim	0.039	0.574
Number of reflections	87201	3473
<I/σ(I)>	9.2	1.1
Completeness [%]	94.9	76.2
Redundancy	3.5	3.1
CC(1/2)	0.993	0.800

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	277	0.1M Tris pH 8, 15% PEG4000, 0.2M Na-acetate