6WTQ

Human JAK2 JH1 domain in complex with PROTAC-intermediate linker handle 4

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	2019-11-08
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000
Spacegroup name	P 31 2 1
Unit cell lengths	79.362, 79.362, 84.640
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.036 - 1.800
R-factor	0.192564379918
Rwork	0.191
R-free	0.21273
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5usy
RMSD bond length	0.006
RMSD bond angle	0.836
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]	36.040	36.040	1.850
High resolution limit [Å]	1.799	8.050	1.799
Rmerge	0.077	0.053	1.002
Rmeas	0.083	0.058	1.083
Rpim	0.031	0.022	0.407
Number of reflections	29041	375	2114
<I/σ(I)>	11.7
Completeness [%]	100.0	99.2	100
Redundancy	6.9	6.1	7
CC(1/2)	0.998	0.997	0.738

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	291	0.1 M SODIUM CITRATE PH 6.5, 27% PEG 8000 AND 0.2 M AMMONIUM ACETATE. REMARK 280 6.5, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 291K