4NHC

Crystal structure of the HIV-1 neutralizing antibody 4E10 Fab fragment in complex with a hydrocarbon-stapled peptide containing the 4e10 epitope on gp41.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	110
Detector technology	CCD
Collection date	2010-12-04
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0000
Spacegroup name	P 61 2 2
Unit cell lengths	226.107, 226.107, 41.824
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.950 - 2.912
R-factor	0.2128
Rwork	0.210
R-free	0.26810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2fx7
RMSD bond length	0.006
RMSD bond angle	0.793
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.7_650))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.950	2.960
High resolution limit [Å]	2.910	2.910
Rmerge	0.182	0.666
Number of reflections	13767
<I/σ(I)>	16.4	3.1
Completeness [%]	95.6	70.4
Redundancy	21.9	7.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.2	295	Reservoir solution: 0.2 M NaCl, 0.1 M Na/K Phosphate pH 6.2, 50% PEG 200, VAPOR DIFFUSION, SITTING DROP, temperature 22K, temperature 295K