Experiment: 5MWQ

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-1H NOESY	2.5 mM insulin	73% H2O/27% CD3CN	0 M	2.5	ambient atm	298	Varian Uniform NMR System 500
2	2D 1H-1H TOCSY	2.5 mM insulin	73% H2O/27% CD3CN	0 M	2.5	ambient atm	298	Varian Uniform NMR System 500
3	2D 1H-1H NOESY	2.5 mM insulin	73% D2O/27% CD3CN	0 M	2.5	ambient atm	298	Varian Uniform NMR System 500

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	Uniform NMR System	500

NMR Refinement
Method	Details	Software
simulated annealing		Amber

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	25
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	DYANA		Guntert, Braun and Wuthrich
2	structure calculation	Amber	14	Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman
3	chemical shift assignment	Sparky		Goddard
4	peak picking	Sparky		Goddard

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.