1M0V

NMR STRUCTURE OF THE TYPE III SECRETORY DOMAIN OF YERSINIA YOPH COMPLEXED WITH THE SKAP-HOM PHOSPHO-PEPTIDE N-acetyl-DEpYDDPF-NH2

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_13C-resolved_NOESY	0.6 mM YopHNT U-15N,13C complexed with 0.72 mM unlabeled peptide; 50mM phosphate buffer NA	90% H2O/10% D2O	50 mm phosphate	6.5	ambient	298
2	3D_15N-resolved_NOESY	0.6 mM YopHNT U-15N,13C complexed with 0.72 mM unlabeled peptide; 50mM phosphate buffer NA	90% H2O/10% D2O	50 mm phosphate	6.5	ambient	298
3	3D HCCH	0.6 mM YopHNT U-15N,13C complexed with 0.72 mM unlabeled peptide; 50mM phosphate buffer NA	90% H2O/10% D2O	50 mm phosphate	6.5	ambient	298
4	3D 15N/13C filtered/edited noesy	0.6 mM YopHNT U-15N,13C complexed with 0.72 mM unlabeled peptide; 50mM phosphate buffer NA	90% H2O/10% D2O	50 mm phosphate	6.5	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	800
2	Bruker	AVANCE	500

NMR Refinement
Method	Details	Software
torsion angle dynamics	the structures are based on a total of 3472 restraints, 3222 are NOE-derived distance constraints, 152 dihedral angle restraints, 98 distance restraints from hydrogen bonds.	NMRPipe

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations
Conformers Calculated Total Number	360
Conformers Submitted Total Number	20
Representative Model	9 (best ramachandran plot)

Additional NMR Experimental Information
Details	15N HSQC titrations

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	NMRPipe
2	data analysis	XEASY
3	structure solution	CNS
4	refinement	ARIA	1.0	Nilges, M. and O'Donoghue, S.I.

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), 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.