Experiment: 6XTT

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.4 mM [U-99% 13C; U-99% 15N] NttA, 50 mM sodium phosphate, 50 mM sodium chloride	90% H2O/10% D2O	50 mM NaCl, 50 mM sodium phosphate	7.0	1 atm	310	Bruker AVANCE III 700
2	3D CBCA(CO)NH	0.4 mM [U-99% 13C; U-99% 15N] NttA, 50 mM sodium phosphate, 50 mM sodium chloride	90% H2O/10% D2O	50 mM NaCl, 50 mM sodium phosphate	7.0	1 atm	310	Bruker AVANCE III 700
3	3D HNCO	0.4 mM [U-99% 13C; U-99% 15N] NttA, 50 mM sodium phosphate, 50 mM sodium chloride	90% H2O/10% D2O	50 mM NaCl, 50 mM sodium phosphate	7.0	1 atm	310	Bruker AVANCE III 700
4	3D HCCH-TOCSY	0.4 mM [U-99% 13C; U-99% 15N] NttA, 50 mM sodium phosphate, 50 mM sodium chloride	90% H2O/10% D2O	50 mM NaCl, 50 mM sodium phosphate	7.0	1 atm	310	Bruker AVANCE III 700
5	3D CCH-TOCSY	0.4 mM [U-99% 13C; U-99% 15N] NttA, 50 mM sodium phosphate, 50 mM sodium chloride	90% H2O/10% D2O	50 mM NaCl, 50 mM sodium phosphate	7.0	1 atm	310	Bruker AVANCE III 700
6	3D HNCA	0.4 mM [U-99% 13C; U-99% 15N] NttA, 50 mM sodium phosphate, 50 mM sodium chloride	90% H2O/10% D2O	50 mM NaCl, 50 mM sodium phosphate	7.0	1 atm	310	Bruker AVANCE III 700
7	3D HN(CO)CA	0.4 mM [U-99% 13C; U-99% 15N] NttA, 50 mM sodium phosphate, 50 mM sodium chloride	90% H2O/10% D2O	50 mM NaCl, 50 mM sodium phosphate	7.0	1 atm	310	Bruker AVANCE III 700
8	3D HNCACB	0.4 mM [U-99% 13C; U-99% 15N] NttA, 50 mM sodium phosphate, 50 mM sodium chloride	90% H2O/10% D2O	50 mM NaCl, 50 mM sodium phosphate	7.0	1 atm	310	Bruker AVANCE III 700
9	3D 1H-13C NOESY	0.4 mM [U-99% 13C; U-99% 15N] NttA, 50 mM sodium phosphate, 50 mM sodium chloride	90% H2O/10% D2O	50 mM NaCl, 50 mM sodium phosphate	7.0	1 atm	310	Bruker AVANCE III 700
10	3D 1H-15N NOESY	0.4 mM [U-99% 13C; U-99% 15N] NttA, 50 mM sodium phosphate, 50 mM sodium chloride	90% H2O/10% D2O	50 mM NaCl, 50 mM sodium phosphate	7.0	1 atm	310	Bruker AVANCE III 700
11	2D 1H-13C HSQC	0.4 mM [U-99% 13C; U-99% 15N] NttA, 50 mM sodium phosphate, 50 mM sodium chloride	90% H2O/10% D2O	50 mM NaCl, 50 mM sodium phosphate	7.0	1 atm	310	Bruker AVANCE III 700

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

NMR Refinement
Method	Details	Software
molecular dynamics		ARIA

NMR Ensemble Information
Conformer Selection Criteria	all calculated structures submitted
Conformers Calculated Total Number	20
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CNS		Brunger A. T. et.al.
2	structure calculation	ARIA		Linge, O'Donoghue and Nilges
3	chemical shift assignment	CcpNmr Analysis		CCPN
4	peak picking	CcpNmr Analysis		CCPN

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.