Experiment: 2MVH

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.5-1 mM [U-100% 13C; U-100% 15N] SpoVM, 16 mM sodium phosphate, 80 mM sodium chloride	95% H2O/5% D2O	80	6.5	ambient	310
2	2D 1H-13C HSQC	0.5-1 mM [U-100% 13C; U-100% 15N] SpoVM, 16 mM sodium phosphate, 80 mM sodium chloride	95% H2O/5% D2O	80	6.5	ambient	310
3	3D HNCO	0.5-1 mM [U-100% 13C; U-100% 15N] SpoVM, 16 mM sodium phosphate, 80 mM sodium chloride	95% H2O/5% D2O	80	6.5	ambient	310
4	3D HNCA	0.5-1 mM [U-100% 13C; U-100% 15N] SpoVM, 16 mM sodium phosphate, 80 mM sodium chloride	95% H2O/5% D2O	80	6.5	ambient	310
5	3D HNCACB	0.5-1 mM [U-100% 13C; U-100% 15N] SpoVM, 16 mM sodium phosphate, 80 mM sodium chloride	95% H2O/5% D2O	80	6.5	ambient	310
6	3D HCCH-TOCSY	0.5-1 mM [U-100% 13C; U-100% 15N] SpoVM, 16 mM sodium phosphate, 80 mM sodium chloride	95% H2O/5% D2O	80	6.5	ambient	310
7	3D 1H-15N NOESY	0.5-1 mM [U-100% 13C; U-100% 15N] SpoVM, 16 mM sodium phosphate, 80 mM sodium chloride	95% H2O/5% D2O	80	6.5	ambient	310
8	3D 1H-13C NOESY	0.5-1 mM [U-100% 13C; U-100% 15N] SpoVM, 16 mM sodium phosphate, 80 mM sodium chloride	95% H2O/5% D2O	80	6.5	ambient	310

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE II	600
2	Bruker	AVANCE III	850

NMR Refinement
Method	Details	Software
simulated annealing		NMRView

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	50
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	data analysis	NMRView		Johnson, One Moon Scientific
2	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
3	refinement	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
4	structure solution	CYANA		Guntert, Mumenthaler and Wuthrich

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.