2LAF

NMR solution structure of the N-terminal domain of the E. coli lipoprotein BamC

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	50 mM sodium phosphate, 50 mM sodium chloride, 0.1 mM EDTA, 0.02 % sodium azide, 1 X HALT	90% H2O/10% D2O	0.2	6.6	ambient	303
2	3D 1H-13C NOESY	50 mM sodium phosphate, 50 mM sodium chloride, 0.1 mM EDTA, 0.02 % sodium azide, 1 X HALT	100% D2O	0.2	6.6	ambient	303
3	3D 1H-15N NOESY	50 mM sodium phosphate, 50 mM sodium chloride, 0.1 mM EDTA, 0.02 % sodium azide, 1 X HALT	90% H2O/10% D2O	0.2	6.6	ambient	303
4	3D HNCACB	50 mM sodium phosphate, 50 mM sodium chloride, 0.1 mM EDTA, 0.02 % sodium azide, 1 X HALT	90% H2O/10% D2O	0.2	6.6	ambient	303
5	3D CBCA(CO)NH	50 mM sodium phosphate, 50 mM sodium chloride, 0.1 mM EDTA, 0.02 % sodium azide, 1 X HALT	90% H2O/10% D2O	0.2	6.6	ambient	303
6	3D HNCO	50 mM sodium phosphate, 50 mM sodium chloride, 0.1 mM EDTA, 0.02 % sodium azide, 1 X HALT	90% H2O/10% D2O	0.2	6.6	ambient	303
7	3D HNHAHB	50 mM sodium phosphate, 50 mM sodium chloride, 0.1 mM EDTA, 0.02 % sodium azide, 1 X HALT	90% H2O/10% D2O	0.2	6.6	ambient	303
8	3D H(CCO)NH	50 mM sodium phosphate, 50 mM sodium chloride, 0.1 mM EDTA, 0.02 % sodium azide, 1 X HALT	90% H2O/10% D2O	0.2	6.6	ambient	303
9	3D HBHA(CO)NH	50 mM sodium phosphate, 50 mM sodium chloride, 0.1 mM EDTA, 0.02 % sodium azide, 1 X HALT	90% H2O/10% D2O	0.2	6.6	ambient	303
10	3D HCCH-TOCSY	50 mM sodium phosphate, 50 mM sodium chloride, 0.1 mM EDTA, 0.02 % sodium azide, 1 X HALT	90% H2O/10% D2O	0.2	6.6	ambient	303
11	3D H(CCO)NH	50 mM sodium phosphate, 50 mM sodium chloride, 0.1 mM EDTA, 0.02 % sodium azide, 1 X HALT	90% H2O/10% D2O	0.2	6.6	ambient	303
12	3D HN(CA)CO	50 mM sodium phosphate, 50 mM sodium chloride, 0.1 mM EDTA, 0.02 % sodium azide, 1 X HALT	90% H2O/10% D2O	0.2	6.6	ambient	303
13	2D 1H-15N HSQC IPAP	50 mM sodium phosphate, 50 mM sodium chloride, 0.1 mM EDTA, 0.02 % sodium azide, 1 X HALT, 21 mg/ml Pf1 phage	90% H2O/10% D2O	0.2	6.6	ambient	303
14	2D 1H-15N HSQC IPAP	50 mM sodium phosphate, 50 mM sodium chloride, 0.1 mM EDTA, 0.02 % sodium azide, 1 X HALT	90% H2O/10% D2O	0.2	6.6	ambient	303

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	VNMRS	900
2	Varian	VNMRS	800
3	Varian	INOVA	600

NMR Refinement
Method	Details	Software
molecular dynamics		SPARKY

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	9
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	chemical shift assignment	SPARKY		Goddard
2	structure solution	CS-NOE-RDC_Rosetta		David Baker
3	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
4	refinement	CS-NOE-RDC_Rosetta		David Baker

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.