7TEU

Crystal structure of JAK2 JH1 with type II inhibitor YLIU-04-105-1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-BM
Synchrotron site	APS
Beamline	19-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2019-03-19
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	107.472, 69.358, 51.509
Unit cell angles	90.00, 99.26, 90.00

Refinement procedure

Resolution	28.680 - 1.450
R-factor	0.1939
Rwork	0.194
R-free	0.20710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ugc
RMSD bond length	0.007
RMSD bond angle	1.037
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.700	1.500
High resolution limit [Å]	1.450	1.450
Rmerge	0.050	0.330
Rmeas	0.056	0.380
Rpim	0.025	0.190
Number of reflections	65627	6373
<I/σ(I)>	19.6	5.61
Completeness [%]	99.0	97
Redundancy	4.8	3.7
CC(1/2)	1.000	0.900

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4	291	200 mM potassium phosphate monobasic, 21% (w/v) PEG 3350