8V9Z

X-ray crystal structure of JGFN4 N76D complexed with fentanyl in monomer 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 EIGER2 S 16M
Wavelength(s)	0.9792
Spacegroup name	C 1 2 1
Unit cell lengths	91.098, 26.358, 37.458
Unit cell angles	90.00, 107.19, 90.00

Refinement procedure

Resolution	43.510 - 1.600
R-factor	0.2357
Rwork	0.234
R-free	0.26730
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.670
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]	43.510	1.630
High resolution limit [Å]	1.600	1.600
Rmerge	0.142	2.525
Rmeas	0.179	3.091
Rpim	0.106	1.756
Total number of observations	30590	1557
Number of reflections	11199	575
<I/σ(I)>	4.8	0.5
Completeness [%]	97.7
Redundancy	2.7	2.7
CC(1/2)	0.965	0.445

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	J341, F09_10 0.1 M Buffer System 3, pH 8.5, 0.12 M Monosaccharides, 50 % v/v Precipitant Mix 1