Experiment: 2MWT

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-1H COSY	1 mM crotalicidin, 30 mM [U-98% 2H] DPC, 0.1 mM DSS	90% H2O/10% D2O	0	3.0	ambient	298
2	2D 1H-1H TOCSY	1 mM crotalicidin, 30 mM [U-98% 2H] DPC, 0.1 mM DSS	90% H2O/10% D2O	0	3.0	ambient	298
3	2D 1H-1H NOESY	1 mM crotalicidin, 30 mM [U-98% 2H] DPC, 0.1 mM DSS	90% H2O/10% D2O	0	3.0	ambient	298
4	2D 1H-1H COSY	1 mM crotalicidin, 30 mM [U-98% 2H] DPC, 0.1 mM DSS	90% H2O/10% D2O	0	3.0	ambient	308
5	2D 1H-1H TOCSY	1 mM crotalicidin, 30 mM [U-98% 2H] DPC, 0.1 mM DSS	90% H2O/10% D2O	0	3.0	ambient	308
6	2D 1H-1H NOESY	1 mM crotalicidin, 30 mM [U-98% 2H] DPC, 0.1 mM DSS	90% H2O/10% D2O	0	3.0	ambient	308
7	2D 1H-1H COSY	1 mM crotalicidin, 30 mM [U-98% 2H] DPC, 0.1 mM DSS	100% D2O	0	3.0	ambient	298
8	2D 1H-1H TOCSY	1 mM crotalicidin, 30 mM [U-98% 2H] DPC, 0.1 mM DSS	100% D2O	0	3.0	ambient	298
9	2D 1H-1H NOESY	1 mM crotalicidin, 30 mM [U-98% 2H] DPC, 0.1 mM DSS	100% D2O	0	3.0	ambient	298
10	2D 1H-13C HSQC aliphatic	1 mM crotalicidin, 30 mM [U-98% 2H] DPC, 0.1 mM DSS	100% D2O	0	3.0	ambient	298
11	2D 1H-13C HSQC aromatic	1 mM crotalicidin, 30 mM [U-98% 2H] DPC, 0.1 mM DSS	100% D2O	0	3.0	ambient	298
12	2D 1H-1H COSY	1 mM crotalicidin, 30 mM [U-98% 2H] DPC, 0.1 mM DSS	100% D2O	0	3.0	ambient	308
13	2D 1H-1H TOCSY	1 mM crotalicidin, 30 mM [U-98% 2H] DPC, 0.1 mM DSS	100% D2O	0	3.0	ambient	308
14	2D 1H-1H NOESY	1 mM crotalicidin, 30 mM [U-98% 2H] DPC, 0.1 mM DSS	100% D2O	0	3.0	ambient	308
15	2D 1H-13C HSQC aliphatic	1 mM crotalicidin, 30 mM [U-98% 2H] DPC, 0.1 mM DSS	100% D2O	0	3.0	ambient	308
16	2D 1H-13C HSQC aromatic	1 mM crotalicidin, 30 mM [U-98% 2H] DPC, 0.1 mM DSS	100% D2O	0	3.0	ambient	308

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	600

NMR Refinement
Method	Details	Software
torsion angle dynamics		Sparky

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (fewest violations)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	chemical shift assignment	Sparky		Goddard
2	data analysis	Sparky		Goddard
3	collection	TopSpin		Bruker Biospin
4	processing	TopSpin		Bruker Biospin
5	data analysis	TALOS		Cornilescu, Delaglio and Bax
6	structure solution	CYANA		Guntert, Mumenthaler and Wuthrich
7	refinement	CYANA		Guntert, Mumenthaler and Wuthrich

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.