1ZWT

Structure of the globular head domain of the bundlin, BfpA, of the bundle-forming pilus of Enteropathogenic E.coli

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_13C-separated_NOESY	0.5 mM BfpA U-15N,13C, 20 mM sodium phosphate buffer pH 5.2, 90%H20, 10% D2O	90%H20, 10% D2O	no salt	5.2	normal	303
2	3D_15N-separated_NOESY	0.5 mM BfpA U-15N,13C, 20 mM sodium phosphate buffer pH 5.2, 90%H20, 10% D2O	90%H20, 10% D2O	no salt	5.2	normal	303
3	3D HBHA(CBCACO)NH	0.5 mM BfpA U-15N,13C, 20 mM sodium phosphate buffer pH 5.2, 90%H20, 10% D2O	90%H20, 10% D2O	no salt	5.2	normal	303
4	3D HCCH-TOCSY	0.5 mM BfpA U-15N,13C, 20 mM sodium phosphate buffer pH 5.2, 90%H20, 10% D2O	90%H20, 10% D2O	no salt	5.2	normal	303
5	3D (H)CC(CO)NH-TOCSY	0.5 mM BfpA U-15N,13C, 20 mM sodium phosphate buffer pH 5.2, 90%H20, 10% D2O	90%H20, 10% D2O	no salt	5.2	normal	303

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	500
2	Varian	INOVA	800

NMR Refinement
Method	Details	Software
Simulated annealing with NMR restraints using ARIA	577 Ambiguous and 2277 unambiguous NOE restraints, 86 TALOS constraints and 38 hydrogen bonds were imposed during ARIA structure calculations.	NMRPipe

NMR Ensemble Information
Conformer Selection Criteria	structures with acceptable covalent geometry, structures with the least restraint violations, structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	12
Representative Model	12 (least number of violations, lowest energy)

Additional NMR Experimental Information
Details	Hydrogen-exchange experiments

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	NMRPipe		Delaglio, Grezsiek, Bax
2	data analysis	NMRView	5.0.4	Johnson and Blevins
3	refinement	ARIA	1.2	Linge and Nilges

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.