Experiment: 2MHV

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	10 mM sodium phosphate, 40 mM sodium chloride, 1.7 mM [U-99% 13C; U-99% 15N] entity, 0.6 mM sodium azide	95% H2O/5% D2O	0.025	6.0	ambient atm	298
2	2D 1H-13C HSQC	10 mM sodium phosphate, 40 mM sodium chloride, 1.7 mM [U-99% 13C; U-99% 15N] entity, 0.6 mM sodium azide	95% H2O/5% D2O	0.025	6.0	ambient atm	298
3	2D 1H-1H NOESY	10 mM sodium phosphate, 40 mM sodium chloride, 1.7 mM [U-99% 13C; U-99% 15N] entity, 0.6 mM sodium azide	95% H2O/5% D2O	0.025	6.0	ambient atm	298
4	3D CBCA(CO)NH	10 mM sodium phosphate, 40 mM sodium chloride, 1.7 mM [U-99% 13C; U-99% 15N] entity, 0.6 mM sodium azide	95% H2O/5% D2O	0.025	6.0	ambient atm	298
5	3D HNCO	10 mM sodium phosphate, 40 mM sodium chloride, 1.7 mM [U-99% 13C; U-99% 15N] entity, 0.6 mM sodium azide	95% H2O/5% D2O	0.025	6.0	ambient atm	298
6	3D HNCA	10 mM sodium phosphate, 40 mM sodium chloride, 1.7 mM [U-99% 13C; U-99% 15N] entity, 0.6 mM sodium azide	95% H2O/5% D2O	0.025	6.0	ambient atm	298
7	3D HBHA(CO)NH	10 mM sodium phosphate, 40 mM sodium chloride, 1.7 mM [U-99% 13C; U-99% 15N] entity, 0.6 mM sodium azide	95% H2O/5% D2O	0.025	6.0	ambient atm	298
8	3D HN(CO)CA	10 mM sodium phosphate, 40 mM sodium chloride, 1.7 mM [U-99% 13C; U-99% 15N] entity, 0.6 mM sodium azide	95% H2O/5% D2O	0.025	6.0	ambient atm	298
9	3D H(CCO)NH	10 mM sodium phosphate, 40 mM sodium chloride, 1.7 mM [U-99% 13C; U-99% 15N] entity, 0.6 mM sodium azide	95% H2O/5% D2O	0.025	6.0	ambient atm	298
10	3D HCCH-TOCSY	10 mM sodium phosphate, 40 mM sodium chloride, 1.7 mM [U-99% 13C; U-99% 15N] entity, 0.6 mM sodium azide	95% H2O/5% D2O	0.025	6.0	ambient atm	298
11	3D HNHA	10 mM sodium phosphate, 40 mM sodium chloride, 1.7 mM [U-99% 13C; U-99% 15N] entity, 0.6 mM sodium azide	95% H2O/5% D2O	0.025	6.0	ambient atm	298
12	3D 1H-15N NOESY	10 mM sodium phosphate, 40 mM sodium chloride, 1.7 mM [U-99% 13C; U-99% 15N] entity, 0.6 mM sodium azide	95% H2O/5% D2O	0.025	6.0	ambient atm	298
13	3D 1H-15N TOCSY	10 mM sodium phosphate, 40 mM sodium chloride, 1.7 mM [U-99% 13C; U-99% 15N] entity, 0.6 mM sodium azide	95% H2O/5% D2O	0.025	6.0	ambient atm	298
14	3D HCCH-COSY	10 mM sodium phosphate, 40 mM sodium chloride, 1.7 mM [U-99% 13C; U-99% 15N] entity, 0.6 mM sodium azide	95% H2O/5% D2O	0.025	6.0	ambient atm	298
15	3D 1H-13C NOESY	10 mM sodium phosphate, 40 mM sodium chloride, 1.7 mM [U-99% 13C; U-99% 15N] entity, 0.6 mM sodium azide	95% H2O/5% D2O	0.025	6.0	ambient atm	298
16	2D 1H-1H NOESY	10 mM sodium phosphate, 40 mM sodium chloride, 1.7 mM [U-99% 13C; U-99% 15N] entity, 0.6 mM sodium azide	95% H2O/5% D2O	0.025	6.0	ambient atm	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	500
2	Bruker	AVANCE	700

NMR Refinement
Method	Details	Software
torsion angle dynamics	using 7 cycles with 80 initial structures	TopSpin

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	80
Conformers Submitted Total Number	20
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	TopSpin	2.1	Bruker Biospin
2	processing	TopSpin	2.1	Bruker Biospin
3	structure solution	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
4	peak picking	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
5	chemical shift assignment	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
6	structure solution	CYANA	2.1	Herrmann, Guntert and Wuthrich
7	peak picking	CYANA	2.1	Herrmann, Guntert and Wuthrich
8	chemical shift assignment	CYANA	2.1	Herrmann, Guntert and Wuthrich
9	structure solution	CYANA	2.1	Keller and Wuthrich
10	peak picking	CYANA	2.1	Keller and Wuthrich
11	chemical shift assignment	CYANA	2.1	Keller and Wuthrich
12	refinement	TALOS	TALOS+	Cornilescu, Delaglio and Bax
13	refinement	CYANA

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 R01GM157729.