Experiment: 6QAY

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1 mM [U-99% 15N] TasA anchoring/assembly protein, 50 mM sodium chloride, 20 mM potassium phosphate	95% H2O/5% D2O	76 mM	7	1 atm	300	Bruker AVANCE III 600
2	3D 1H-15N NOESY	1 mM [U-99% 15N] TasA anchoring/assembly protein, 50 mM sodium chloride, 20 mM potassium phosphate	95% H2O/5% D2O	76 mM	7	1 atm	300	Bruker AVANCE III 600
3	2D 1H-13C HSQC	0.54 mM [U-99% 13C; U-99% 15N] TasA anchoring/assembly protein, 50 mM sodium chloride, 20 mM potassium phosphate	95% H2O/5% D2O	76 mM	7	1 atm	300	Bruker AVANCE 750
4	3D 1H-13C NOESY	0.54 mM [U-99% 13C; U-99% 15N] TasA anchoring/assembly protein, 50 mM sodium chloride, 20 mM potassium phosphate	95% H2O/5% D2O	76 mM	7	1 atm	300	Bruker AVANCE 750
5	3D CBCA(CO)NH	0.54 mM [U-99% 13C; U-99% 15N] TasA anchoring/assembly protein, 50 mM sodium chloride, 20 mM potassium phosphate	95% H2O/5% D2O	76 mM	7	1 atm	300	Bruker AVANCE III 600
6	3D HNCACB	0.54 mM [U-99% 13C; U-99% 15N] TasA anchoring/assembly protein, 50 mM sodium chloride, 20 mM potassium phosphate	95% H2O/5% D2O	76 mM	7	1 atm	300	Bruker AVANCE III 600
7	3D C(CO)NH	0.54 mM [U-99% 13C; U-99% 15N] TasA anchoring/assembly protein, 50 mM sodium chloride, 20 mM potassium phosphate	95% H2O/5% D2O	76 mM	7	1 atm	300	Bruker AVANCE III 600
12	3D H(CCO)NH	0.54 mM [U-99% 13C; U-99% 15N] TasA anchoring/assembly protein, 50 mM sodium chloride, 20 mM potassium phosphate	95% H2O/5% D2O	76 mM	7	1 atm	300	Bruker AVANCE III 600
11	3D HBHA(CO)NH	0.54 mM [U-99% 13C; U-99% 15N] TasA anchoring/assembly protein, 50 mM sodium chloride, 20 mM potassium phosphate	95% H2O/5% D2O	76 mM	7	1 atm	300	Bruker AVANCE III 600
10	3D HCCH-TOCSY	0.54 mM [U-99% 13C; U-99% 15N] TasA anchoring/assembly protein, 50 mM sodium chloride, 20 mM potassium phosphate	95% H2O/5% D2O	76 mM	7	1 atm	300	Bruker AVANCE III 600
9	3D HNCO	0.54 mM [U-99% 13C; U-99% 15N] TasA anchoring/assembly protein, 50 mM sodium chloride, 20 mM potassium phosphate	95% H2O/5% D2O	76 mM	7	1 atm	300	Bruker AVANCE III 600
8	3D HN(CO)CA	0.54 mM [U-99% 13C; U-99% 15N] TasA anchoring/assembly protein, 50 mM sodium chloride, 20 mM potassium phosphate	95% H2O/5% D2O	76 mM	7	1 atm	300	Bruker AVANCE III 600

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	750
2	Bruker	AVANCE III	600

NMR Refinement
Method	Details	Software
simulated annealing	Standard ARIA water refinement protocol	ARIA

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	15
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	TopSpin		Bruker Biospin
2	processing	TopSpin		Bruker Biospin
3	peak picking	CcpNmr Analysis		CCPN
4	chemical shift assignment	CcpNmr Analysis		CCPN
5	structure calculation	ARIA		Linge, O'Donoghue and Nilges

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.