2F4X

NMR Solution of HIV-1 Lai Kissing Complex

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D NOESY	unlabeled sample, 2 mM, 90% H2O, 10% D2O	90% H2O/10% D2O	none	6.0	atmospheric atm	283
2	2D TOCSY	unlabeled sample, 2 mM, 90% H2O, 10% D2O	90% H2O/10% D2O	none	6.0	atmospheric atm	283
3	DQF COSY	unlabeled sample, 2 mM, 90% H2O, 10% D2O	90% H2O/10% D2O	none	6.0	atmospheric atm	283
4	2D NOESY	unlabeled sample, 2 mM	100% D2O	none	6.0	atmospheric atm	288
5	2D TOCSY	unlabeled sample, 2 mM	100% D2O	none	6.0	atmospheric atm	288
6	DQF COSY	unlabeled sample, 2 mM	100% D2O	none	6.0	atmospheric atm	288
7	PFG	unlabeled sample, 2 mM	100% D2O	none	6.0	atmospheric atm	288
8	HSQC	15N,13C labeled sample, 0.6 mM, 90% H2O, 10% D2O	90% H2O/10% D2O	none	6.0	atmospheric atm	283
9	HCN	15N,13C labeled sample, 0.6 mM, 90% H2O, 10% D2O	90% H2O/10% D2O	none	6.0	atmospheric atm	283
10	HMBC	15N,13C labeled sample, 0.6 mM, 90% H2O, 10% D2O	90% H2O/10% D2O	none	6.0	atmospheric atm	283
11	HCCH TOCSY	15N,13C labeled sample, 0.6 mM, 90% H2O, 10% D2O	90% H2O/10% D2O	none	6.0	atmospheric atm	283
12	13C, 15N half filter	15N,13C labeled sample, 0.6 mM, 90% H2O, 10% D2O	90% H2O/10% D2O	none	6.0	atmospheric atm	283

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	UNITY	600
2	Varian	UNITY	800

NMR Refinement
Method	Details	Software
torsion angle dynamics and simulated annealing		VNMR

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations,structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	18
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	VNMR	6.1B	Varian
2	processing	NMRPipe	5.0.3	Delaglio
3	refinement	CNS	1.1	Brunger

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), 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.