2KJ7

Three-Dimensional NMR Structure of Rat Islet Amyloid Polypeptide in DPC micelles

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-1H TOCSY	20 mM sodium phosphate, 0.02 % sodium azide, 120 mM sodium chloride, 10 % 99.9% D2O, 200 mM 98% deuterated DPC, 2.5 mM entity	90% H2O/10% D2O	120	7.3	ambient atm	303
2	2D 1H-1H NOESY	20 mM sodium phosphate, 0.02 % sodium azide, 120 mM sodium chloride, 10 % 99.9% D2O, 200 mM 98% deuterated DPC, 2.5 mM entity	90% H2O/10% D2O	120	7.3	ambient atm	303

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	900

NMR Refinement
Method	Details	Software
simulated annealing, molecular dynamics		NMRPipe

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations
Conformers Calculated Total Number	100
Conformers Submitted Total Number	10
Representative Model	1 (fewest violations)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
2	collection	TopSpin		Bruker Biospin
3	processing	TopSpin		Bruker Biospin
4	data analysis	TopSpin		Bruker Biospin
5	chemical shift assignment	Sparky		Goddard
6	peak picking	Sparky		Goddard
7	chemical shift calculation	Sparky		Goddard
8	geometry optimization	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
9	refinement	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
10	structure solution	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
11	structure solution	MOLMOL		Koradi, Billeter and Wuthrich

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.