2GE4

High-resolution solution structure of outer membrane protein A transmembrane domain

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	HNCO based experiment for measurement 1JHN couplings	1mM OmpA U-2H,13C,15N; 500mM DPC; 10mM phosphate buffer; pH 6.3; 50mM NaCl	90% H2O/10% D2O	50mM NaCl	6.3	ambient	223
2	HNCO based experiment for measurement 1JNC' couplings	1mM OmpA U-2H,13C,15N; 500mM DPC; 10mM phosphate buffer; pH 6.3; 50mM NaCl	90% H2O/10% D2O	50mM NaCl	6.3	ambient	223
3	HNCO based experiment for measurement 1JC'Ca couplings	1mM OmpA U-2H,13C,15N; 500mM DPC; 10mM phosphate buffer; pH 6.3; 50mM NaCl	90% H2O/10% D2O	50mM NaCl	6.3	ambient	223

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	600

NMR Refinement
Method	Details	Software
simulated annealing	refinement using RDCs	CNS

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	150
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Additional NMR Experimental Information
Details	distance restraints, hydrogen bonds and dihedral angles were the same as for previous NMR structure (PDB code 1g90)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CNS	1.1	Brunger

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 R01GM133198.