1QVL | pdb_00001qvl

Structure of the antimicrobial hexapeptide cyc-(RRWWRF) bound to SDS micelles

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D NOESY	2.5mM c-RW; 25mM sodium dodecyl sulphate; 90% H2O, 10% D2O	90% H2O/10% D2O		4.5	ambient	300
2	2D TOCSY	2.5mM c-RW; 25mM sodium dodecyl sulphate; 90% H2O, 10% D2O	90% H2O/10% D2O		4.5	ambient	300
3	DQF-COSY	2.5mM c-RW; 25mM sodium dodecyl sulphate; 90% H2O, 10% D2O	90% H2O/10% D2O		4.5	ambient	300

NMR Refinement
Method	Details	Software
simulated annealing	136 distance restraints; 5 diehedral angle restraints	XwinNMR

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

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	XwinNMR	2.6	Bruker
2	data analysis	Sparky	3.1	Goddard, T.D. and Kneller, D.G.
3	structure solution	Amber	6	Case
4	refinement	Amber	6	Case

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.