2MPV

Structural insight into host recognition and biofilm formation by aggregative adherence fimbriae of enteroaggregative Esherichia coli

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	50 mM sodium acetate, 200 uM [U-100% 13C; U-100% 15N] protein, 50 mM sodium chloride	90% H2O/10% D2O	50	5	ambient	298
2	3D CBCA(CO)NH	50 mM sodium acetate, 200 uM [U-100% 13C; U-100% 15N] protein, 50 mM sodium chloride	90% H2O/10% D2O	50	5	ambient	298
3	3D C(CO)NH	50 mM sodium acetate, 200 uM [U-100% 13C; U-100% 15N] protein, 50 mM sodium chloride	90% H2O/10% D2O	50	5	ambient	298
4	3D HNCACB	50 mM sodium acetate, 200 uM [U-100% 13C; U-100% 15N] protein, 50 mM sodium chloride	90% H2O/10% D2O	50	5	ambient	298
5	3D HBHA(CO)NH	50 mM sodium acetate, 200 uM [U-100% 13C; U-100% 15N] protein, 50 mM sodium chloride	90% H2O/10% D2O	50	5	ambient	298
6	3D HN(CO)CA	50 mM sodium acetate, 200 uM [U-100% 13C; U-100% 15N] protein, 50 mM sodium chloride	90% H2O/10% D2O	50	5	ambient	298
7	3D HCCH-TOCSY	50 mM sodium acetate, 200 uM [U-100% 13C; U-100% 15N] protein, 50 mM sodium chloride	90% H2O/10% D2O	50	5	ambient	298
8	3D 1H-15N NOESY	50 mM sodium acetate, 200 uM [U-100% 13C; U-100% 15N] protein, 50 mM sodium chloride	90% H2O/10% D2O	50	5	ambient	298
9	3D 1H-13C NOESY	50 mM sodium acetate, 200 uM [U-100% 13C; U-100% 15N] protein, 50 mM sodium chloride	90% H2O/10% D2O	50	5	ambient	298
10	3D HNCO	50 mM sodium acetate, 200 uM [U-100% 13C; U-100% 15N] protein, 50 mM sodium chloride	90% H2O/10% D2O	50	5	ambient	298
11	3D H(CCO)NH	50 mM sodium acetate, 200 uM [U-100% 13C; U-100% 15N] protein, 50 mM sodium chloride	90% H2O/10% D2O	50	5	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	600
2	Bruker	DRX	800

NMR Refinement
Method	Details	Software
distance geometry, simulated annealing		ARIA

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

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	chemical shift assignment	ARIA		Johnson, One Moon Scientific
2	structure solution	ARIA		Johnson, One Moon Scientific
3	chemical shift assignment	ARIA		Linge, O'Donoghue and Nilges
4	structure solution	ARIA		Linge, O'Donoghue and Nilges
5	refinement	ARIA

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.