2IWJ

SOLUTION STRUCTURE OF THE ZN COMPLEX OF HIV-2 NCP(23-49) PEPTIDE, ENCOMPASSING PROTEIN CCHC-LINKER, DISTAL CCHC ZN-BINDING MOTIF AND C- TERMINAL TAIL.

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D NOESY DQF-COSY TOCSY	80% WATER/20% D2O		130 mM	7.0	1.0 atm	298.0

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	500

NMR Refinement
Method	Details	Software
SIMULATED ANNEALING-ENERGY MINIMIZATION	SIMULATED ANNEALING FOLLOWED BY ENERGY MINIMIZATION, BOTH PERFORMED WITH A GBSA IMPLICIT SOLVENT APPROACH	Amber

NMR Ensemble Information
Conformer Selection Criteria	STRUCTURES WITH ACCEPTABLE COVALENT GEOMETRY, FAVORABLE ENERGY, THE LEAST RESTRAINT VIOLATIONS
Conformers Calculated Total Number	150
Conformers Submitted Total Number	30
Representative Model	1 (n/a)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	Amber		PEARLMAN,CASE,CALDWELL,ROSS,CHEATHAM, FERGUSON, SEIBEL,SINGH,WEINER,KOLLMAN
2	structure solution	Amber

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.