Experiment: 5NPG

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	2 g/L [U-13C; U-15N] dsRBD1	90% H2O/10% D2O	500 NaCl, 20 PO4 mM	6.5	101325 Pa	298	Bruker AVANCE III 900
2	3D HNCACB	2 g/L [U-13C; U-15N] dsRBD1	90% H2O/10% D2O	500 NaCl, 20 PO4 mM	6.5	101325 Pa	298	Bruker AVANCE III 900
3	3D HNCA	2 g/L [U-13C; U-15N] dsRBD1	90% H2O/10% D2O	500 NaCl, 20 PO4 mM	6.5	101325 Pa	298	Bruker AVANCE III 900
4	3D HNCO	2 g/L [U-13C; U-15N] dsRBD1	90% H2O/10% D2O	500 NaCl, 20 PO4 mM	6.5	101325 Pa	298	Bruker AVANCE III 900
5	3D HCCH-TOCSY	2 g/L [U-13C; U-15N] dsRBD1	90% H2O/10% D2O	500 NaCl, 20 PO4 mM	6.5	101325 Pa	298	Bruker AVANCE III 900
6	3D 1H-15N NOESY	2 g/L [U-13C; U-15N] dsRBD1	90% H2O/10% D2O	500 NaCl, 20 PO4 mM	6.5	101325 Pa	298	Bruker AVANCE III 900
7	3D 1H-13C NOESY	2 g/L [U-13C; U-15N] dsRBD1	90% H2O/10% D2O	500 NaCl, 20 PO4 mM	6.5	101325 Pa	298	Bruker AVANCE III 900

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE III	900

NMR Refinement
Method	Details	Software
Rasrec		CS-ROSETTA

NMR Ensemble Information
Conformer Selection Criteria	Rosetta score
Conformers Calculated Total Number	5000
Conformers Submitted Total Number	10
Representative Model	1 (0)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
2	chemical shift assignment	Sparky		Goddard
3	structure calculation	CS-ROSETTA		Shen, Vernon, Baker and Bax

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.