2EXF

Solution structure of the HIV-1 nucleocapsid (NCp7(12-55)) complexed with the DNA (-) Primer Binding Site

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D TOCSY	1mM NCp7(12-55), 1mM DP(-)PBS, 90% H2O, 10% D2O	90% H2O/10% D2O	1mM protein, 1mM oligonucleotide	6.5	ambient	283
2	2D NOESY	1mM NCp7(12-55), 1mM DP(-)PBS, 90% H2O, 10% D2O	90% H2O/10% D2O	1mM protein, 1mM oligonucleotide	6.5	ambient	283
3	2D TOCSY	1mM NCp7(12-55), 1mM DP(-)PBS	90% H2O, 10% D2O, 30mM NaCl, 0.2mM MgCl2	1mM protein, 1mM oligonucleotide	6.5	ambient	283
4	2D NOESY	1mM NCp7(12-55), 1mM DP(-)PBS	90% H2O, 10% D2O, 30mM NaCl, 0.2mM MgCl2	1mM protein, 1mM oligonucleotide	6.5	ambient	283
5	2D TOCSY	1mM NCp7(12-55), 1mM DP(-)PBS, 90% H2O, 10% D2O	90% H2O/10% D2O	1mM protein, 1mM oligonucleotide, 30mM NaCl, 0.2mM MgCl2	6.5	ambient	283
6	2D NOESY	1mM NCp7(12-55), 1mM DP(-)PBS, 90% H2O, 10% D2O	90% H2O/10% D2O	1mM protein, 1mM oligonucleotide, 30mM NaCl, 0.2mM MgCl2	6.5	ambient	283

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	600

NMR Refinement
Method	Details	Software
restrained molecular dynamics restrained simulated annealing energy minimization	structures are based on 705 restraints (NOE derived distance constraints)	XwinNMR

NMR Ensemble Information
Conformer Selection Criteria	structures with acceptable covalent geometry,structures with favorable non-bond energy,structures with the least restraint violations,structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	XwinNMR	3.0	Bruker
2	processing	XwinNMR	3.0	Bruker
3	refinement	Discover	2.98	Accelrys

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.