2AVX

solution structure of E coli SdiA1-171

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_13C-separated_NOESY	0.2 mM 13C, 15N labeled protein,50mM sodium acetic, 2mM DTT, 1mM EDTA, 0.2M Urea,pH 4.2	D2O	50mM	4.2		293
2	3D_15N-separated_NOESY	0.2 mM 13C, 15N labeled protein,50mM sodium acetic, 2mM DTT, 1mM EDTA, 0.2M Urea,pH 4.2	H2O	50mM	4.2		293
3	HNCA	0.3 mM 13C, 15N, 2H labeled protein,50mM sodium acetic, 2mM DTT, 1mM EDTA, 0.2M Urea,pH 4.2	H2O	50mM	4.2		293
4	HNCO	0.3 mM 13C, 15N, 2H labeled protein,50mM sodium acetic, 2mM DTT, 1mM EDTA, 0.2M Urea,pH 4.2	H2O	50mM	4.2		293
5	HN(CO)CA	0.3 mM 13C, 15N, 2H labeled protein,50mM sodium acetic, 2mM DTT, 1mM EDTA, 0.2M Urea,pH 4.2	H2O	50mM	4.2		293
6	HNCB	0.3 mM 13C, 15N, 2H labeled protein,50mM sodium acetic, 2mM DTT, 1mM EDTA, 0.2M Urea,pH 4.2	H2O	50mM	4.2		293

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	600
2	Bruker	AVANCE	750
3	Bruker	AVANCE	800
4	Bruker	AVANCE	900

NMR Refinement
Method	Details	Software
torsion angle dynamics simulated annealing		CYANA

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	CYANA	1.5
2	refinement	Amber	8.0

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.