1HPW

STRUCTURE OF A PILIN MONOMER FROM PSEUDOMONAS AERUGINOSA: IMPLICATIONS FOR THE ASSEMBLY OF PILI.

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D NOESY	0.5 mM K122-4 pilin dissolved in either 90% H2O/10% D2O or 99% D2O containing 20 mM deuterated sodium acetate, 1 mM NaN3 and 1 mM DSS, pH 5.0.			5.1		303
2	3D_15N-separated_NOESY	0.5 mM K122-4 pilin dissolved in either 90% H2O/10% D2O or 99% D2O containing 20 mM deuterated sodium acetate, 1 mM NaN3 and 1 mM DSS, pH 5.0.			5.1		303
3	DQF-COSY	0.5 mM K122-4 pilin dissolved in either 90% H2O/10% D2O or 99% D2O containing 20 mM deuterated sodium acetate, 1 mM NaN3 and 1 mM DSS, pH 5.0.			5.1		303
4	HNHA	0.5 mM K122-4 pilin dissolved in either 90% H2O/10% D2O or 99% D2O containing 20 mM deuterated sodium acetate, 1 mM NaN3 and 1 mM DSS, pH 5.0.			5.1		303

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	UNITY	600
2	Varian	INOVA	800

NMR Refinement
Method	Details	Software
distance geometry simulated annealing	The structures are based on a total of 1213 restraints, 1032 are NOE-derived distance constraints, 181 dihedral angle restraints, 30 distance restraints from hydrogen bonds.	VNMR

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	50
Conformers Submitted Total Number	10
Representative Model	9 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	VNMR	6.2B	Varian
2	processing	NMRPipe		Delaglio
3	data analysis	NMRView	4.2	Johnson
4	refinement	X-PLOR	3.851	Brunger

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.