Experiment: 7D13

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] NERP-2	90% H2O/10% D2O	25 mM sodium phosphate mM	6.0	1 atm	298.15	Bruker AVANCE III HD 800
2	2D 1H-13C HSQC	1 mM [U-13C; U-15N] NERP-2	90% H2O/10% D2O	25 mM sodium phosphate mM	6.0	1 atm	298.15	Bruker AVANCE III HD 800
3	3D HNCACB	1 mM [U-13C; U-15N] NERP-2	90% H2O/10% D2O	25 mM sodium phosphate mM	6.0	1 atm	298.15	Bruker AVANCE III HD 800
4	3D CBCA(CO)NH	1 mM [U-13C; U-15N] NERP-2	90% H2O/10% D2O	25 mM sodium phosphate mM	6.0	1 atm	298.15	Bruker AVANCE III HD 800
5	3D 1H-15N TOCSY	1 mM [U-13C; U-15N] NERP-2	90% H2O/10% D2O	25 mM sodium phosphate mM	6.0	1 atm	298.15	Bruker AVANCE III HD 800
6	3D HCCH-TOCSY	1 mM [U-13C; U-15N] NERP-2	90% H2O/10% D2O	25 mM sodium phosphate mM	6.0	1 atm	298.15	Bruker AVANCE III HD 800
7	3D 1H-15N NOESY	1 mM [U-13C; U-15N] NERP-2	90% H2O/10% D2O	25 mM sodium phosphate mM	6.0	1 atm	298.15	Bruker AVANCE III HD 800
8	3D 1H-13C NOESY	1 mM [U-13C; U-15N] NERP-2	90% H2O/10% D2O	25 mM sodium phosphate mM	6.0	1 atm	298.15	Bruker AVANCE III HD 800

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

NMR Refinement
Method	Details	Software
simulated annealing		CYANA

NMR Ensemble Information
Conformer Selection Criteria	all calculated structures submitted
Conformers Calculated Total Number	20
Conformers Submitted Total Number	20
Representative Model	1 (medoid)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CYANA		Guntert P.
2	structure calculation	CYANA		Guntert, Mumenthaler and Wuthrich
3	chemical shift assignment	CcpNmr Analysis		CCPN
4	peak picking	CcpNmr Analysis		CCPN
5	processing	TopSpin		Bruker Biospin

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.