2KUB

Solution structure of the alpha subdomain of the major non-repeat unit of Fap1 fimbriae of Streptococcus parasanguis

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.1-0.5 mM [U-100% 13C; U-100% 15N] Fap1_NRalpha-1	95% H2O/5% D2O	0.150	8	ambient	303
2	3D CBCA(CO)NH	0.1-0.5 mM [U-100% 13C; U-100% 15N] Fap1_NRalpha-1	95% H2O/5% D2O	0.150	8	ambient	303
3	3D HNCACB	0.1-0.5 mM [U-100% 13C; U-100% 15N] Fap1_NRalpha-1	95% H2O/5% D2O	0.150	8	ambient	303
4	3D HN(CO)CA	0.1-0.5 mM [U-100% 13C; U-100% 15N] Fap1_NRalpha-1	95% H2O/5% D2O	0.150	8	ambient	303
5	2D 1H-15N HSQC	0.1-0.5 mM [U-100% 13C; U-100% 15N] Fap1_NRalpha-1	95% H2O/5% D2O	0.150	8	ambient	303
6	3D HCCH-TOCSY	0.1-0.5 mM [U-100% 13C; U-100% 15N] Fap1_NRalpha-1	95% H2O/5% D2O	0.150	8	ambient	303
7	3D 1H-15N NOESY	0.1-0.5 mM [U-100% 13C; U-100% 15N] Fap1_NRalpha-1	95% H2O/5% D2O	0.150	8	ambient	303
8	3D 1H-13C NOESY	0.1-0.5 mM [U-100% 13C; U-100% 15N] Fap1_NRalpha-1	95% H2O/5% D2O	0.150	8	ambient	303
9	3D HNCO	0.1-0.5 mM [U-100% 13C; U-100% 15N] Fap1_NRalpha-1	95% H2O/5% D2O	0.150	8	ambient	303
10	2D 1H-15N HSQC	0.1-0.5 mM [U-100% 13C; U-100% 15N] Fap1_NRalpha-1	95% H2O/5% D2O	0.150	8	ambient	303

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	500
2	Bruker	AVANCE	800
3	Oxford	OMEGA	950

NMR Refinement
Method	Details	Software
simulated annealing, torsion angle dynamics		ARIA

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Additional NMR Experimental Information
Details	The structure was determined using a combination of NOE and residual dipolar coupling data.

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	ARIA	2.3	Linge, O'Donoghue, Nilges
2	refinement	ARIA	2.3	Linge, O'Donoghue, Nilges
3	refinement	CNS	1.2	Brunger, Adams, Clore, Gros, Nilges, Read

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.