7REE

High-resolution crystal structure of human JAK2 kinase domain (JH1) bound to YM2-059

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-04-19
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000
Spacegroup name	C 1 2 1
Unit cell lengths	114.050, 69.095, 49.787
Unit cell angles	90.00, 97.87, 90.00

Refinement procedure

Resolution	39.960 - 1.380
R-factor	0.174
Rwork	0.173
R-free	0.20520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7ll4
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.18.2-3874_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	58.940	58.940	1.400
High resolution limit [Å]	1.380	7.560	1.380
Rmerge	0.253	0.042	0.245
Rmeas	0.303	0.049	2.871
Rpim	0.162	0.025	1.469
Total number of observations		1835	12778
Number of reflections	147236	499	3821
<I/σ(I)>	7.3	19.7	1.3
Completeness [%]	98.9	97.8	99.3
Redundancy	3.8	3.7	3.3
CC(1/2)	0.603	0.994	0.182

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	1.8M Sodium Malonate pH 6.5