8V9W

X-ray crystal structure of JGFN4 complexed 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)	0.979180
Spacegroup name	P 21 21 2
Unit cell lengths	85.431, 97.138, 57.578
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.530 - 1.680
R-factor	0.2001
Rwork	0.198
R-free	0.24030
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond angle	14.581
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]	49.530	1.710
High resolution limit [Å]	1.680	1.680
Rmerge	0.067	1.947
Rmeas	0.078	2.311
Rpim	0.040	1.218
Number of reflections	63322	2674
<I/σ(I)>	8.2
Completeness [%]	97.6
Redundancy	3.6	3.2
CC(1/2)	0.998	0.371

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	RD22EH09, D4.1 20 v/v 2-propanol, 20 w/v polyethylene glycol 4000, 0.1 M sodium citrate - citric acid pH5.6