1G90

NMR Solution Structure of Outer Membrane Protein A Transmembrane Domain: 10 conformers

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_15N-separated_NOESY-TROSY	1mM OmpA(0-176) U-15N,13C,2H; 600 mM D38-DPC; 10 mM phosphate buffer; pH 6.3; 50 mM NaCl	95% H2O/5% D2O	0.050	6.3	ambient	323
2	3D-HNCA-TROSY	1mM OmpA(0-176) U-15N,13C,2H; 600 mM D38-DPC; 10 mM phosphate buffer; pH 6.3; 50 mM NaCl	95% H2O/5% D2O	0.050	6.3	ambient	323
3	3D-HNCACB-TROSY	1mM OmpA(0-176) U-15N,13C,2H; 600 mM D38-DPC; 10 mM phosphate buffer; pH 6.3; 50 mM NaCl	95% H2O/5% D2O	0.050	6.3	ambient	323
4	3D-HNCO-TROSY	1mM OmpA(0-176) U-15N,13C,2H; 600 mM D38-DPC; 10 mM phosphate buffer; pH 6.3; 50 mM NaCl	95% H2O/5% D2O	0.050	6.3	ambient	323

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DMX	750
2	Varian	INOVA	600
3	Varian	INOVA	500

NMR Refinement
Method	Details	Software
torsion angle dynamics	the structures are based on a total of 349 restraints, 91 are NOE-derived distance constraints, 142 dihedral angle restraints,116 distance restraints from hydrogen bonds	DYANA

NMR Ensemble Information
Conformer Selection Criteria	all calculated structures submitted
Conformers Calculated Total Number	10
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Additional NMR Experimental Information
Details	The structure was determined using triple-resonance NMR spectroscopy.

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	DYANA	1.5	Guentert
2	refinement	OPAL	2.6	Luginbuhl

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.