2JT9 | pdb_00002jt9

NMR structure of immunosuppressory peptide containing cyclolinopeptide X and antennapedia(43-58) sequences

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-13C HSQC	2.5 mM polypeptide	methanol	0.15	5.5	ambient	298
2	2D 1H-1H TOCSY	2.5 mM polypeptide	methanol	0.15	5.5	ambient	298
3	2D 1H-1H ROESY	2.5 mM polypeptide	methanol	0.15	5.5	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	UNITYPLUS	500

NMR Refinement
Method	Details	Software
torsion angle dynamics, simulated annealing		NMRPipe

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	19
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
2	chemical shift assignment	Sparky		Goddard
3	peak picking	Sparky		Goddard
4	data analysis	Sparky		Goddard
5	structure solution	CNS	1.2	Brunger, Adams, Clore, Gros, Nilges and Read
6	refinement	CNS	1.2	Brunger, Adams, Clore, Gros, Nilges and Read

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 R01GM157729.