Experiment: 2N7I

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1 mM [U-13C; U-15N] PRLRTMD, 2 mM DSS, 0.05 % sodium azide, 700 mM [U-2H] DHPC, 20 mM sodium phosphate, 4 mM TCEP, 50 mM sodium chloride	90% H2O/10% D2O	50	7.2	ambient	310
2	3D HNHA	0.7 mM [U-15N] PRLRTMD, 2 mM DSS, 0.05 % sodium azide, 490 mM DHPC, 20 mM sodium phosphate, 4 mM TCEP, 50 mM sodium chloride	90% H2O/10% D2O	50	7.2	ambient	310
3	2D 1H-15N HSQC	0.7 mM [U-15N] PRLRTMD, 2 mM DSS, 0.05 % sodium azide, 490 mM DHPC, 20 mM sodium phosphate, 4 mM TCEP, 50 mM sodium chloride	90% H2O/10% D2O	50	7.2	ambient	310
4	2D 1H-15N HSQC	0.8 mM [U-13C; U-15N] PRLRTMD, 2 mM DSS, 0.05 % sodium azide, 560 mM DHPC, 20 mM sodium phosphate, 4 mM TCEP, 50 mM sodium chloride	90% H2O/10% D2O	50	7.2	ambient	310
5	2D 1H-15N HSQC	1 mM [U-13C; U-15N] PRLRTMD, 2 mM DSS, 0.05 % sodium azide, 700 mM [U-2H] DHPC, 20 mM sodium phosphate, 4 mM TCEP, 50 mM sodium chloride	90% H2O/10% D2O	50	7.2	ambient	310
6	3D HNCO	0.8 mM [U-13C; U-15N] PRLRTMD, 2 mM DSS, 0.05 % sodium azide, 560 mM DHPC, 20 mM sodium phosphate, 4 mM TCEP, 50 mM sodium chloride	90% H2O/10% D2O	50	7.2	ambient	310
7	3D HNCACB	0.8 mM [U-13C; U-15N] PRLRTMD, 2 mM DSS, 0.05 % sodium azide, 560 mM DHPC, 20 mM sodium phosphate, 4 mM TCEP, 50 mM sodium chloride	90% H2O/10% D2O	50	7.2	ambient	310
8	3D CBCA(CO)NH	0.8 mM [U-13C; U-15N] PRLRTMD, 2 mM DSS, 0.05 % sodium azide, 560 mM DHPC, 20 mM sodium phosphate, 4 mM TCEP, 50 mM sodium chloride	90% H2O/10% D2O	50	7.2	ambient	310
9	3D 1H-15N NOESY	1 mM [U-13C; U-15N] PRLRTMD, 2 mM DSS, 0.05 % sodium azide, 700 mM [U-2H] DHPC, 20 mM sodium phosphate, 4 mM TCEP, 50 mM sodium chloride	90% H2O/10% D2O	50	7.2	ambient	310
10	2D 1H-13C HSQC aliphatic	1 mM [U-13C; U-15N] PRLRTMD, 2 mM DSS, 0.05 % sodium azide, 700 mM [U-2H] DHPC, 20 mM sodium phosphate, 4 mM TCEP, 50 mM sodium chloride	90% H2O/10% D2O	50	7.2	ambient	310
11	2D 1H-13C HSQC aromatic	1 mM [U-13C; U-15N] PRLRTMD, 2 mM DSS, 0.05 % sodium azide, 700 mM [U-2H] DHPC, 20 mM sodium phosphate, 4 mM TCEP, 50 mM sodium chloride	90% H2O/10% D2O	50	7.2	ambient	310

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	800
2	Varian	INOVA	750
3	Bruker	AVANCE	900

NMR Refinement
Method	Details	Software
simulated annealing		ARIA

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	200
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	ARIA	2.3.2	Linge, O'Donoghue and Nilges
2	refinement	ARIA	2.3.2	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.