2GLH

Solution Conformation of Salmon Calcitonin in Sodium Dodecyl Sulfate Micelles

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D NOESY	5 mM sCT; 20 mM phosphate buffer; 600 mM SDS; 95% H2O, 5% D2O	95% H2O/5% D2O		4.1	AMBIENT	310
2	2D TOCSY	5 mM sCT; 20 mM phosphate buffer; 600 mM SDS; 95% H2O, 5% D2O	95% H2O/5% D2O		4.1	AMBIENT	310
3	DQF-COSY	5 mM sCT; 20 mM phosphate buffer; 600 mM SDS; 95% H2O, 5% D2O	95% H2O/5% D2O		4.1	AMBIENT	310
4	2D NOESY	5 mM sCT; 20 mM phosphate buffer; 600 mM SDS; 95% H2O, 5% D2O	95% H2O/5% D2O		7.2	AMBIENT	310
5	2D TOCSY	5 mM sCT; 20 mM phosphate buffer; 600 mM SDS; 95% H2O, 5% D2O	95% H2O/5% D2O		7.2	AMBIENT	310
6	DQF-COSY	5 mM sCT; 20 mM phosphate buffer; 600 mM SDS; 95% H2O, 5% D2O	95% H2O/5% D2O		7.2	AMBIENT	310

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	500

NMR Refinement
Method	Details	Software
restrained simulated annealing/energy minimization followed by unrestrained molecular dynamics		XwinNMR

NMR Ensemble Information
Conformer Selection Criteria	periodically sampled unrestrained molecular dynamics structures
Conformers Calculated Total Number	100
Conformers Submitted Total Number	100
Representative Model	1 (n/a)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	XwinNMR
2	data analysis	AURELIA
3	structure solution	Amber	6.0
4	refinement	Amber	6.0

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.