6KH8

Solution structure of Zn free Bovine Pancreatic Insulin in 20% acetic acid-d4 (pH 1.9)

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-1H TOCSY	350 uM Bovine insulin Chain A, 350 uM Bovine Insulin chain B	20% acetic acid-D4	20% ACETIC ACID	1.9	1 atm	298	Bruker AVANCE III 700
2	2D 1H-1H NOESY	350 uM Bovine insulin Chain A, 350 uM Bovine Insulin chain B	20% acetic acid-D4	20% ACETIC ACID	1.9	1 atm	298	Bruker AVANCE III 700

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE III	700

NMR Refinement
Method	Details	Software
simulated annealing		Amber

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	chemical shift assignment	Sparky	3.114	Goddard
2	structure calculation	Amber		Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman
3	collection	TopSpin		Bruker Biospin
4	peak picking	Sparky		Goddard
5	refinement	Amber		Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman

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.