8Y57

Anti MDMA antibody 1bB11 complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 11C
Synchrotron site	PAL/PLS
Beamline	11C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-06-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9794
Spacegroup name	I 41 3 2
Unit cell lengths	254.120, 254.120, 254.120
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.840 - 3.200
R-factor	0.2476
Rwork	0.243
R-free	0.30110
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.462
Data reduction software	HKL-2000 (v717)
Data scaling software	HKL-2000 (v717)
Phasing software	PHENIX (1.19_4092)
Refinement software	PHENIX (1.19_4092)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.840	3.314
High resolution limit [Å]	3.200	3.200
Rmerge	0.303	0.303
Rmeas	0.305	0.305
Rpim	0.035	0.035
Number of reflections	23445	1142
<I/σ(I)>	16.3	16.3
Completeness [%]	99.7
Redundancy	75.9
CC(1/2)	0.989	0.989

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	295	44%(v/v) PEG-400, pH 7.0 imidazole, 0.2M ammonium sulfate