9AXR

Crystal Structure of HY18-5B1_Ch Fab in Complex with Fentanyl

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-07-27
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.979180
Spacegroup name	P 31
Unit cell lengths	114.635, 114.635, 90.951
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.490 - 3.300
R-factor	0.2969
Rwork	0.278
R-free	0.31640
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.568
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.490	3.560
High resolution limit [Å]	3.300	3.300
Rmerge	0.360	1.024
Rmeas	0.400	1.145
Rpim	0.173	0.508
Total number of observations	105196	20841
Number of reflections	20115	4177
<I/σ(I)>	8.2	2.1
Completeness [%]	99.9
Redundancy	5.2	5
CC(1/2)	0.946	0.550

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	25% PEG 3350, 0.2M ammonium sulfate, 0.1M Bis-Tris pH 5.5