6WTP

Human JAK2 JH1 domain in complex with PROTAC-intermediate linker handle 3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-11-08
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000
Spacegroup name	P 31 2 1
Unit cell lengths	80.517, 80.517, 85.165
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.390 - 2.500
R-factor	0.2402
Rwork	0.238
R-free	0.28800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5usy
Data reduction software	xia2
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER
Refinement software	PHENIX (1.17)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	36.390	36.390	2.570
High resolution limit [Å]	2.500	11.180	2.500
Rmerge	0.110	0.093	1.016
Rmeas	0.121	0.111	1.100
Rpim	0.048	0.056	0.418
Total number of observations		853	5473
Number of reflections	11406	156	813
<I/σ(I)>	8.7	18.2	1.8
Completeness [%]	99.8	98.2	99.8
Redundancy	6.5	5.5	6.7
CC(1/2)	0.941	0.715	0.871

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	291	0.1 M SODIUM CITRATE PH 6.0, 27% PEG 8000 AND 0.2 M AMMONIUM ACETATE. REMARK 280 6.0, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 291K