Experiment: 5GSF

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-1H NOESY	1.5 mM roseltide rT1, 55.6 M H2O, 2.5 M [U-2H] D2O, 1.3 mM TFA, 0.3 mM sodium chloride	95% H2O/5% D2O	0.3 mM	3.5	1 atm	298	Bruker AVANCE 600
2	2D 1H-1H TOCSY	1.5 mM roseltide rT1, 55.6 M H2O, 2.5 M [U-2H] D2O, 1.3 mM TFA, 0.3 mM sodium chloride	95% H2O/5% D2O	0.3 mM	3.5	1 atm	298	Bruker AVANCE 600

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

NMR Refinement
Method	Details	Software
simulated annealing		CNS

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (medoid)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
2	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
3	chemical shift assignment	Sparky		Goddard
4	peak picking	Sparky		Goddard

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.