Experiment: 6I2O

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D HBHA(CO)NH	750 nM [U-13C; U-15N] PilE1	90% H2O/10% D2O	50 mM	6	1 atm	298	Bruker AVANCE 800
2	3D HNCACB	750 nM [U-13C; U-15N] PilE1	90% H2O/10% D2O	50 mM	6	1 atm	298	Bruker AVANCE 800
3	3D HNCO	750 nM [U-13C; U-15N] PilE1	90% H2O/10% D2O	50 mM	6	1 atm	298	Bruker AVANCE 800
4	3D HN(CO)CA	750 nM [U-13C; U-15N] PilE1	90% H2O/10% D2O	50 mM	6	1 atm	298	Bruker AVANCE 800
5	3D CBCA(CO)NH	750 nM [U-13C; U-15N] PilE1	90% H2O/10% D2O	50 mM	6	1 atm	298	Bruker AVANCE 800
8	3D H(CCO)NH	750 nM [U-13C; U-15N] PilE1	90% H2O/10% D2O	50 mM	6	1 atm	298	Bruker AVANCE 800
7	3D HCCH-TOCSY	750 nM [U-13C; U-15N] PilE1	90% H2O/10% D2O	50 mM	6	1 atm	298	Bruker AVANCE 800
9	2D 1H-15N HSQC	750 nM [U-13C; U-15N] PilE1	90% H2O/10% D2O	50 mM	6	1 atm	298	Bruker AVANCE 800
10	3D 1H-15N NOESY	750 nM [U-13C; U-15N] PilE1	90% H2O/10% D2O	50 mM	6	1 atm	298	Bruker AVANCE 800
11	3D 1H-13C NOESY	750 nM [U-13C; U-15N] PilE1	90% H2O/10% D2O	50 mM	6	1 atm	298	Bruker AVANCE 800

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	800

NMR Refinement
Method	Details	Software
simulated annealing		CNS

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)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CNS		Brunger A. T. et.al.
2	structure calculation	ARIA		Linge, O'Donoghue, Nilges
3	chemical shift assignment	NMRView		Johnson, One Moon Scientific
4	peak picking	NMRView		Johnson, One Moon Scientific

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.