9AXO

Crystal Structure of Antibody HY11-7E1_Ch2 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]	80
Detector technology	PIXEL
Collection date	2021-07-30
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97918
Spacegroup name	P 41 21 2
Unit cell lengths	60.519, 60.519, 259.857
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.610 - 2.100
R-factor	0.2339
Rwork	0.232
R-free	0.27810
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.858
Data reduction software	HKL-2000
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.610	2.160
High resolution limit [Å]	2.100	2.100
Rmerge	0.040	0.262
Rmeas	0.056	0.371
Rpim	0.040	0.262
Total number of observations	54213	4460
Number of reflections	29502	2367
<I/σ(I)>	20.6	2.5
Completeness [%]	100.0
Redundancy	1.8	1.9
CC(1/2)	0.996	0.828

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	1.4M ammonium sulfate, 0.1M Bis-Tris pH 5.5, 0.01M NiCl2