Experiment: 7D2O

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	200 uM [U-13C; U-15N] Gluc, 50 mM MES, 2 mM sodium azide	90% H2O/10% D2O	50 mM	6.0	1 atm	293	Bruker AVANCE III 700
2	2D 1H-13C HSQC aliphatic	200 uM [U-13C; U-15N] Gluc, 50 mM MES, 2 mM sodium azide	90% H2O/10% D2O	50 mM	6.0	1 atm	293	Bruker AVANCE III 700
3	2D 1H-13C HSQC aromatic	200 uM [U-13C; U-15N] Gluc, 50 mM MES, 2 mM sodium azide	90% H2O/10% D2O	50 mM	6.0	1 atm	293	Bruker AVANCE III 700
4	3D HNCO	200 uM [U-13C; U-15N] Gluc, 50 mM MES, 2 mM sodium azide	90% H2O/10% D2O	50 mM	6.0	1 atm	293	Bruker AVANCE III 700
5	3D HNCACB	200 uM [U-13C; U-15N] Gluc, 50 mM MES, 2 mM sodium azide	90% H2O/10% D2O	50 mM	6.0	1 atm	293	Bruker AVANCE III 700
6	3D HN(CO)CA	200 uM [U-13C; U-15N] Gluc, 50 mM MES, 2 mM sodium azide	90% H2O/10% D2O	50 mM	6.0	1 atm	293	Bruker AVANCE III 700
7	3D 1H-15N NOESY	200 uM [U-13C; U-15N] Gluc, 50 mM MES, 2 mM sodium azide	90% H2O/10% D2O	50 mM	6.0	1 atm	293	Bruker AVANCE III 700
8	3D 1H-13C NOESY	200 uM [U-13C; U-15N] Gluc, 50 mM MES, 2 mM sodium azide	90% H2O/10% D2O	50 mM	6.0	1 atm	293	Bruker AVANCE III 700

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE III	700

NMR Refinement
Method	Details	Software
simulated annealing		CYANA

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	200
Conformers Submitted Total Number	19
Representative Model	1 (target function)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	TopSpin	3.5	Bruker Biospin
2	peak picking	MagRO-NMRView	2.01.33	Kobayashi, N.
3	chemical shift assignment	MagRO-NMRView	2.01.33	Kobayashi, N.
4	processing	NMRPipe	2017	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
5	structure calculation	CYANA	3.98	Guntert, Mumenthaler and Wuthrich
6	refinement	CYANA	3.98	Guntert, Mumenthaler and Wuthrich

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), 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.