8DUZ

Protective antibody against gonococcal lipooligosaccharide bound to peptide mimetic

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-06-28
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1.11
Spacegroup name	P 1 21 1
Unit cell lengths	58.610, 64.190, 110.810
Unit cell angles	90.00, 97.12, 90.00

Refinement procedure

Resolution	58.160 - 1.650
R-factor	0.1901
Rwork	0.189
R-free	0.23390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8doz
RMSD bond length	0.010
RMSD bond angle	1.065
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX (1.20.1_4487)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	58.190	1.710
High resolution limit [Å]	1.650	1.650
Rmerge	0.087	1.841
Rmeas	0.094	1.997
Rpim	0.036	0.766
Number of reflections		64843
<I/σ(I)>	11.1	1
Completeness [%]	99.5	99.4
Redundancy	6.8	6.7
CC(1/2)	0.999	0.461

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9	289	0.17 M sodium acetate trihydrate 0.085 TrisHCl 22.5% PEG 4000 15% glycerol