Experiment: 6GIF

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-1H NOESY	1 mM no labeling AapA1 V26A, 10 mM deuterated acetic acid, 10 mM deuterated DTT, 40 % deuterated TFE	trifluoroethanol/water	10 mM	4.7	1 atm	303	Bruker AVANCE III 800
2	2D 1H-1H TOCSY	1 mM no labeling AapA1 V26A, 10 mM deuterated acetic acid, 10 mM deuterated DTT, 40 % deuterated TFE	trifluoroethanol/water	10 mM	4.7	1 atm	303	Bruker AVANCE III 700
3	2D 1H-15N HSQC	1 mM no labeling AapA1 V26A, 10 mM deuterated acetic acid, 10 mM deuterated DTT, 40 % deuterated TFE	trifluoroethanol/water	10 mM	4.7	1 atm	303	Bruker AVANCE III 800

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE III	800
2	Bruker	AVANCE III	700

NMR Refinement
Method	Details	Software
simulated annealing		ARIA

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	2000
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	ARIA		Linge, O'Donoghue and Nilges
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.