7LL4

High-resolution crystal structure of human JAK2 kinase domain (JH1) bound to PN5-114.

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	113.835, 68.937, 49.705
Unit cell angles	90.00, 97.65, 90.00

Refinement procedure

Resolution	36.540 - 1.310
R-factor	0.1776
Rwork	0.177
R-free	0.19420
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]	58.820	58.820	1.330
High resolution limit [Å]	1.310	7.180	1.310
Rmerge	0.137	0.053	1.907
Rmeas	0.152	0.058	2.105
Rpim	0.063	0.025	0.874
Total number of observations	510674	3051	25233
Number of reflections	90121	587	4455
<I/σ(I)>	7.6	22.2	1.3
Completeness [%]	98.7	99.2	99.3
Redundancy	5.7	5.2	5.7
CC(1/2)	0.996	0.998	0.331

Crystallization Conditions

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