1Q5F | pdb_00001q5f

NMR Structure of Type IVb pilin (PilS) from Salmonella typhi

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_13C-separated_NOESY	1mM PilS U-15N, 13C; 50mM phosphate buffer; 0.5M sodium sulfate; 90% H2O, 10% D2O	90% H2O/10% D2O	0.55	6.0	ambient	303
2	3D_15N-separated_NOESY	1mM PilS U-15N; 50mM phosphate buffer; 0.5M sodium sulfate; 90% H2O, 10% D2O	90% H2O/10% D2O	0.55	6.0	ambient	303
3	HNHA	1mM PilS U-15N; 50mM phosphate buffer; 0.5M sodium sulfate; 90% H2O, 10% D2O	90% H2O/10% D2O	0.55	6.0	ambient	303
4	Amide proton exchange	1mM PilS U-15N; 50mM phosphate buffer; 0.5M sodium sulfate; 90% H2O, 10% D2O	100% D2O	0.55	6.0	ambient	303

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	500
2	Varian	INOVA	750

NMR Refinement
Method	Details	Software
distance geometry, simulated annealing		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 (lowest energy)

Additional NMR Experimental Information
Details	The structures are based on a total of 2315 restraints, 2033 are NOE-derived distance constraints, 206 dihedral angle restraints, 76 distance restraints from hydrogen bonds.

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	XwinNMR
2	processing	NMRPipe		Delaglio
3	data analysis	NMRView		Johnson
4	structure solution	DYANA		Guentert
5	structure solution	CYANA		Guentert
6	refinement	Amber	7.0	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.