7U62

Crystal structure of Anti-Heroin Antibody HY4-1F9 Fab Complexed with Morphine

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	2020-10-07
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97918
Spacegroup name	P 1 21 1
Unit cell lengths	58.792, 97.179, 76.132
Unit cell angles	90.00, 91.23, 90.00

Refinement procedure

Resolution	47.010 - 1.820
R-factor	0.1716
Rwork	0.170
R-free	0.20800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1mlb 4web
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.840
High resolution limit [Å]	1.810	4.910	1.810
Rmerge	0.061	0.061	0.276
Rmeas	0.072	0.072	0.332
Rpim	0.038	0.038	0.182
Total number of observations	262956
Number of reflections	76214	3916	3689
<I/σ(I)>	13.3
Completeness [%]	99.0	99.2	97
Redundancy	3.5	3.6	3.1
CC(1/2)		0.986	0.902

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	20% PEG 8000 0.1M Sodium Cacodylate 0.2M Magnesium Acetate 2.25% Xylitol