7LL5

High-resolution crystal structure of human JAK2 kinase domain (JH1) bound to PN5-150.

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	2020-12-16
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9700
Spacegroup name	C 1 2 1
Unit cell lengths	114.297, 68.970, 49.629
Unit cell angles	90.00, 98.02, 90.00

Refinement procedure

Resolution	39.160 - 1.500
R-factor	0.1958
Rwork	0.195
R-free	0.22100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ugc
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19_4085)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	58.900	58.900	1.530
High resolution limit [Å]	1.500	8.220	1.500
Rmerge	0.132	0.058	1.049
Rmeas	0.146	0.064	1.149
Rpim	0.060	0.026	0.463
Total number of observations	344180	2097	17629
Number of reflections	60131	390	2963
<I/σ(I)>	8.1	18.8	2.1
Completeness [%]	98.5	99.3	98.5
Redundancy	5.7	5.4	5.9
CC(1/2)	0.995	0.995	0.664

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	1.8M Sodium Malonate pH 6.0