1NJ0

NMR structure of a V3 (MN isolate) peptide bound to 447-52D, a human HIV-1 neutralizing antibody

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_15N-separated_NOESY	U-15N; 10mM sodium acetate buffer pH=5	95% H2O/5% D2O	10mM	5	ambient	308
2	HNHA	U-15N; 10mM sodium acetate buffer pH=5	95% H2O/5% D2O	10mM	5	ambient	308
3	3D_13C-separated_NOESY	U-15N,13C; 10mM sodium acetate buffer pH=5	99% D2O	10mM	5	ambient	308
4	TROSY-HNCACB & HBHA(CO)NH	U-15N,13C; 10mM sodium acetate buffer pH=5	95% H2O/5% D2O	10mM	5	ambient	308
5	CT-CBCA(CO)NH	U-15N,13C; 10mM sodium acetate buffer pH=5	95% H2O/5% D2O	10mM	5	ambient	308
6	HCCH-TOCSY & HCCH-COSY	U-15N,13C; 10mM sodium acetate buffer pH=5	99% D2O	10mM	5	ambient	308

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	800
2	Bruker	DMX	500

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	200
Conformers Submitted Total Number	29

Additional NMR Experimental Information
Details	The structure was determined using triple-resonance NMR spectroscopy, in which the peptide was labeled while the antibody remained unlabeled.

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CNS	1.1	Brunger

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM133198.