7N08

Crystal structure of the 3D6 antibody fragment bound to the HIV-1 gp41 immunodominant region

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-10-10
Detector	RAYONIX MX-300
Wavelength(s)	0.9795
Spacegroup name	P 32
Unit cell lengths	77.825, 77.825, 218.972
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.492 - 2.000
R-factor	0.1662
Rwork	0.165
R-free	0.20260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7n07
RMSD bond length	0.011
RMSD bond angle	1.095
Data reduction software	XDS
Data scaling software	Aimless (0.5.17)
Phasing software	PHASER
Refinement software	PHENIX (1.10_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.492	42.490	2.030
High resolution limit [Å]	2.000	10.950	2.000
Rmerge	0.077	0.022	0.668
Rmeas	0.105	0.029	0.909
Rpim	0.070	0.019	0.613
Total number of observations		1182	9776
Number of reflections	98127	553	4871
<I/σ(I)>	8.3	25.8	1.5
Completeness [%]	97.9	90.5	98.6
Redundancy	2	2.1	2
CC(1/2)	0.995	0.998	0.551

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	0.2 M magnesium chloride, 20% (w/v) PEG 8000, 0.1 M Tris-HCl, pH 8.5, and 0.59 mM n-undecyl-beta-D-maltoside