1HAA

A beta-Hairpin Structure in a 13-mer Peptide that Binds a-Bungarotoxin with High Affinity and Neutralizes its Toxicity

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	NOESY	1MM COMPLEX IN 90% WATER,10% D2O			6	AMBIENT	303
2	HOHAHA	1MM COMPLEX IN 90% WATER,10% D2O			6	AMBIENT	303
3	DQF-COSY	1MM COMPLEX IN 90% WATER,10% D2O			6	AMBIENT	303

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

NMR Refinement
Method	Details	Software
DISTANCE GEOMETRY, DYNAMICAL SIMULATED ANNEALING	RMS DEVIATIONS FROM IDEAL VALUES: BOND LENGTH (A) 0.0033, ANGLES (DEG) 0.52 IMPROPERS (DEG) 0.45	CNS

NMR Ensemble Information
Conformer Selection Criteria	NO RESTRAINT VIOLATION
Conformers Calculated Total Number
Conformers Submitted Total Number	1

Additional NMR Experimental Information
Details	MINIMIZED AVERAGE STRUCTURE. THE STRUCTURE WAS DETERMINED USING STANDARD 2D 1H-NMR SPECTROSCOPY.

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CNS	0.9	BRUNGER, ADAMS, CLORE, DELANO, GROS ET AL
2	structure solution	XWINNMR
3	structure solution	AURELIA
4	structure solution	CNS

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.