8V9X

X-ray crystal structure of JGFN4 complex with fentanyl

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-04-22
Detector	DECTRIS EIGER2 S 16M
Wavelength(s)	0.9792
Spacegroup name	C 2 2 21
Unit cell lengths	44.791, 109.067, 50.199
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.430 - 1.550
R-factor	0.1882
Rwork	0.187
R-free	0.21810
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.959
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.430	1.580
High resolution limit [Å]	1.550	1.550
Rmerge	0.109	2.011
Rmeas	0.124	2.365
Rpim	0.056	1.199
Total number of observations	75941	2519
Number of reflections	17841	792
<I/σ(I)>	8.1	0.6
Completeness [%]	98.1
Redundancy	4.3	3.2
CC(1/2)	0.996	0.301

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	0.1 M Tris-HCl, pH 8.0, 0.2 M LiCl, 20% (w/v) PEG 6000