4RFO

Crystal structure of the ADCC-Potent Antibody N60-I3 Fab in complex with HIV-1 Clade A/E gp120 and M48u1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	100
Detector technology	CCD
Collection date	2013-07-31
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	1.12709
Spacegroup name	P 21 21 2
Unit cell lengths	98.305, 102.575, 108.038
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.013 - 3.200
R-factor	0.2226
Rwork	0.220
R-free	0.27702
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3TNN FOR N60-I3 PDB ENTRY 4H8W FOR GP120 PDB ENTRY 4JZW FOR M48U1
RMSD bond length	0.007
RMSD bond angle	1.411
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0073/Phenix 1.9)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	3.260
High resolution limit [Å]	3.200	3.200
Rmerge	0.126	0.899
Number of reflections	17516
<I/σ(I)>	10.7	1.3
Completeness [%]	93.7	96
Redundancy	3.8	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	294	10-16% PEG 8000, 0.1 M Tris-HCl pH 8.5, 65 mM NaCl, VAPOR DIFFUSION, HANGING DROP, temperature 294K