8VA0

X-ray crystal structure of JGFN4 N76D complexed with fentanyl in dimer form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-04-08
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9792
Spacegroup name	C 2 2 21
Unit cell lengths	57.309, 83.845, 96.605
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.300 - 1.850
R-factor	0.2046
Rwork	0.203
R-free	0.24010
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.831
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]	96.610	1.890
High resolution limit [Å]	1.850	1.850
Rmerge	0.054	0.903
Rmeas	0.058	0.969
Rpim	0.021	0.347
Total number of observations	148724	9355
Number of reflections	20160	1240
<I/σ(I)>	19	2
Completeness [%]	99.6
Redundancy	7.4	7.5
CC(1/2)	1.000	0.875

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	J348, C03_00 8.0 0.2 M, Sodium acetate trihy 20 % w/v, Polyethylene glycol