1D1F | pdb_00001d1f

SOLUTION STRUCTURE OF LACTAM-BRIDGED C-TERMINAL ANALOGUE-III OF NEUROPEPTIDE Y

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D TOCSY	4.0 MG IN 0.6ML H2O CONTAINING 30% TFE-D3 (BY VOLUME)			5.0	1 atm	308
2	2D NOESY	4.0 MG IN 0.6ML H2O CONTAINING 30% TFE-D3 (BY VOLUME)			5.0	1 atm	308
3	DQF-COSY	4.0 MG IN 0.6ML H2O CONTAINING 30% TFE-D3 (BY VOLUME)			5.0	1 atm	308

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	600
2	Bruker	AMX	500

NMR Refinement
Method	Details	Software
simulated annealing	THE STRUCTURE WAS CALCULATED USING A TOTAL OF 114 UPPER BOUND DISTANCE RESTRAINTS AND 9 BACKBONE DIHEDRAL ANGLE CONSTRAINTS	XwinNMR

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (closest to the average)

Additional NMR Experimental Information
Details	THE STRUCTURE WAS DETERMINED USING STANDARD 2D HOMONUCLEAR TECHNIQUES

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	XwinNMR	2.1	BRUKER
2	data analysis	XEASY	1.3	BARTELS
3	structure solution	X-PLOR	3.85	BRUNGER
4	refinement	X-PLOR	3.85	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 R01GM157729.