Experiment: 2L8Y

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.6mM [U-98% 13C; U-98% 15N] RcsF(31-134); 50mM sodium phosphate; 100mM sodium chloride; 4.6mM protease inhibitors cocktail; 0.3mM DSS; 95% H2O/5% D2O	95% H2O/5% D2O	0.100	7.0	ambient	298
2	2D 1H-13C HSQC aliphatic	0.6mM [U-98% 13C; U-98% 15N] RcsF(31-134); 50mM sodium phosphate; 100mM sodium chloride; 4.6mM protease inhibitors cocktail; 0.3mM DSS; 95% H2O/5% D2O	95% H2O/5% D2O	0.100	7.0	ambient	298
3	2D 1H-13C HSQC aromatic	0.6mM [U-98% 13C; U-98% 15N] RcsF(31-134); 50mM sodium phosphate; 100mM sodium chloride; 4.6mM protease inhibitors cocktail; 0.3mM DSS; 95% H2O/5% D2O	95% H2O/5% D2O	0.100	7.0	ambient	298
4	3D HNCACB	0.6mM [U-98% 13C; U-98% 15N] RcsF(31-134); 50mM sodium phosphate; 100mM sodium chloride; 4.6mM protease inhibitors cocktail; 0.3mM DSS; 95% H2O/5% D2O	95% H2O/5% D2O	0.100	7.0	ambient	298
5	3D HNCO	0.6mM [U-98% 13C; U-98% 15N] RcsF(31-134); 50mM sodium phosphate; 100mM sodium chloride; 4.6mM protease inhibitors cocktail; 0.3mM DSS; 95% H2O/5% D2O	95% H2O/5% D2O	0.100	7.0	ambient	298
6	3D (HCA)CO(CA)NH	0.6mM [U-98% 13C; U-98% 15N] RcsF(31-134); 50mM sodium phosphate; 100mM sodium chloride; 4.6mM protease inhibitors cocktail; 0.3mM DSS; 95% H2O/5% D2O	95% H2O/5% D2O	0.100	7.0	ambient	298
7	3D H(CC)(CO)NH-TOCSY	0.6mM [U-98% 13C; U-98% 15N] RcsF(31-134); 50mM sodium phosphate; 100mM sodium chloride; 4.6mM protease inhibitors cocktail; 0.3mM DSS; 95% H2O/5% D2O	95% H2O/5% D2O	0.100	7.0	ambient	298
8	3D (H)CC(CO)NH-TOCSY	0.6mM [U-98% 13C; U-98% 15N] RcsF(31-134); 50mM sodium phosphate; 100mM sodium chloride; 4.6mM protease inhibitors cocktail; 0.3mM DSS; 95% H2O/5% D2O	95% H2O/5% D2O	0.100	7.0	ambient	298
9	3D 1H-13C NOESY aliphatic	0.6mM [U-98% 13C; U-98% 15N] RcsF(31-134); 50mM sodium phosphate; 100mM sodium chloride; 4.6mM protease inhibitors cocktail; 0.3mM DSS; 95% H2O/5% D2O	95% H2O/5% D2O	0.100	7.0	ambient	298
10	2D 1H-13C NOESY aromatic	0.6mM [U-98% 13C; U-98% 15N] RcsF(31-134); 50mM sodium phosphate; 100mM sodium chloride; 4.6mM protease inhibitors cocktail; 0.3mM DSS; 95% H2O/5% D2O	95% H2O/5% D2O	0.100	7.0	ambient	298
11	3D 1H-15N NOESY	0.6mM [U-98% 13C; U-98% 15N] RcsF(31-134); 50mM sodium phosphate; 100mM sodium chloride; 4.6mM protease inhibitors cocktail; 0.3mM DSS; 95% H2O/5% D2O	95% H2O/5% D2O	0.100	7.0	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	900
2	Bruker	AVANCE	800
3	Bruker	AVANCE	700
4	Bruker	AVANCE	600

NMR Refinement
Method	Details	Software
simulated annealing		TopSpin

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	200
Conformers Submitted Total Number	25
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	TopSpin	2.	Bruker Biospin
2	processing	TopSpin	2.	Bruker Biospin
3	data analysis	Sparky	112	Goddard
4	structure solution	CYANA	1.0.5	Guntert, Mumenthaler and Wuthrich
5	refinement	ARIA	1	Linge, O'Donoghue 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.