Experiment: 5OUN

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] Rvb2DII	95% H2O/5% D2O	150 mM	6.4	1 atm	298	Bruker AVANCE III 600
2	2D 1H-13C HSQC aliphatic	1 mM [U-13C; U-15N] Rvb2DII	95% H2O/5% D2O	150 mM	6.4	1 atm	298	Bruker AVANCE III 600
3	2D 1H-13C HSQC aromatic	1 mM [U-13C; U-15N] Rvb2DII	95% H2O/5% D2O	150 mM	6.4	1 atm	298	Bruker AVANCE III 600
4	3D HNCA	1 mM [U-13C; U-15N] Rvb2DII	95% H2O/5% D2O	150 mM	6.4	1 atm	298	Bruker AVANCE III 600
5	3D CBCA(CO)NH	1 mM [U-13C; U-15N] Rvb2DII	95% H2O/5% D2O	150 mM	6.4	1 atm	298	Bruker AVANCE III 600
6	3D HNCACB	1 mM [U-13C; U-15N] Rvb2DII	95% H2O/5% D2O	150 mM	6.4	1 atm	298	Bruker AVANCE III 600
7	3D HNCO	1 mM [U-13C; U-15N] Rvb2DII	95% H2O/5% D2O	150 mM	6.4	1 atm	298	Bruker AVANCE III 600
8	3D HNHA	1 mM [U-13C; U-15N] Rvb2DII	95% H2O/5% D2O	150 mM	6.4	1 atm	298	Bruker AVANCE III 600
11	3D HBHA(CO)NH	1 mM [U-13C; U-15N] Rvb2DII	95% H2O/5% D2O	150 mM	6.4	1 atm	298	Bruker AVANCE III 600
10	3D HCCH-TOCSY	1 mM [U-13C; U-15N] Rvb2DII	95% H2O/5% D2O	150 mM	6.4	1 atm	298	Bruker AVANCE III 600
9	3D H(CCO)NH	1 mM [U-13C; U-15N] Rvb2DII	95% H2O/5% D2O	150 mM	6.4	1 atm	298	Bruker AVANCE III 600
12	3D C(CO)NH	1 mM [U-13C; U-15N] Rvb2DII	95% H2O/5% D2O	150 mM	6.4	1 atm	298	Bruker AVANCE III 600
13	2D 1H-1H NOESY	1 mM [U-13C; U-15N] Rvb2DII	95% H2O/5% D2O	150 mM	6.4	1 atm	298	Bruker AVANCE III 600
14	3D 1H-13C NOESY	1 mM [U-13C; U-15N] Rvb2DII	95% H2O/5% D2O	150 mM	6.4	1 atm	298	Bruker AVANCE III 600
15	3D 1H-15N NOESY	1 mM [U-13C; U-15N] Rvb2DII	95% H2O/5% D2O	150 mM	6.4	1 atm	298	Bruker AVANCE III 600

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE III	600

NMR Refinement
Method	Details	Software
DGSA-distance geometry simulated annealing		CNS

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
3	collection	TopSpin	3.2	Bruker Biospin
1	chemical shift assignment	CARA		Keller and Wuthrich
2	structure calculation	CYANA		Guntert, Mumenthaler and Wuthrich
4	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read

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.