6O3L

Crystal structure of the Fab fragment of the human HIV-1 neutralizing antibody PGZL1.H4K3 in complex with its MPER peptide epitope (region 671-683 of HIV-1 gp41).

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-03-09
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	P 1
Unit cell lengths	55.342, 58.029, 98.725
Unit cell angles	87.94, 76.09, 72.52

Refinement procedure

Resolution	36.154 - 1.980
R-factor	0.1722
Rwork	0.170
R-free	0.21090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6o3k
RMSD bond length	0.008
RMSD bond angle	0.925
Data reduction software	HKL-2000 (2.3.10)
Data scaling software	HKL-2000 (2.3.10)
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.154	2.010
High resolution limit [Å]	1.980	1.980
Rmerge	0.083	0.230
Rpim	0.046	0.141
Number of reflections	72569	2807
<I/σ(I)>	12.6	6
Completeness [%]	91.3	70.7
Redundancy	3.8	3.3
CC(1/2)	0.949	0.977

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	0.2 M ammonium dihydrogen phosphate, 22% PEG3350