Experiment: 5LO4

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-1H NOESY	1 mM PPa-CH3, 8.2 mM Na2HPO4, 1.8 mM KH2PO4, 137 mM NaCl, 13.7 mM NaOH	90% H2O/10% D2O	0.1698 M	7.4	1 atm	278	Bruker AVANCE III 700
2	2D 1H-1H NOESY	1 mM PPa-CH3, 8.2 mM Na2HPO4, 1.8 mM KH2PO4, 137 mM NaCl, 13.7 mM NaOH	90% H2O/10% D2O	0.1698 M	7.4	1 atm	278	Bruker AVANCE III 700
3	2D 1H-1H TOCSY	1 mM PPa-CH3, 8.2 mM Na2HPO4, 1.8 mM KH2PO4, 137 mM NaCl, 13.7 mM NaOH	90% H2O/10% D2O	0.1698 M	7.4	1 atm	278	Bruker AVANCE III 700
4	2D 1H-15N HSQC	1 mM PPa-CH3, 8.2 mM Na2HPO4, 1.8 mM KH2PO4, 137 mM NaCl, 13.7 mM NaOH	90% H2O/10% D2O	0.1698 M	7.4	1 atm	278	Bruker AVANCE III 700
5	2D 1H-13C HSQC	1 mM PPa-CH3, 8.2 mM Na2HPO4, 1.8 mM KH2PO4, 137 mM NaCl, 13.7 mM NaOH	90% H2O/10% D2O	0.1698 M	7.4	1 atm	278	Bruker AVANCE III 700
6	2D 1H-1H NOESY	1 mM PPa-CH3, 8.2 mM Na2HPO4, 1.8 mM KH2PO4, 137 mM NaCl, 13.7 mM NaOH	90% H2O/10% D2O	0.1698 M	7.4	1 atm	278	Bruker AVANCE III 900
7	2D 1H-1H NOESY	1 mM PPa-CH3, 8.2 mM Na2HPO4, 1.8 mM KH2PO4, 137 mM NaCl, 13.7 mM NaOH	90% H2O/10% D2O	0.1698 M	7.4	1 atm	278	Bruker AVANCE III 900
8	2D DQF-COSY	1 mM PPa-CH3, 8.2 mM Na2HPO4, 1.8 mM KH2PO4, 137 mM NaCl, 13.7 mM NaOH	90% H2O/10% D2O	0.1698 M	7.4	1 atm	278	Bruker AVANCE III 900

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE III	700
2	Bruker	AVANCE III	900

NMR Ensemble Information
Conformer Selection Criteria
Conformers Calculated Total Number
Conformers Submitted Total Number	20

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	ARIA	2.3	Linge, O'Donoghue and Nilges
2	structure calculation	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
3	chemical shift assignment	CcpNmr Analysis		CCPN
4	peak picking	CcpNmr Analysis		CCPN
5	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
6	collection	TopSpin		Bruker Biospin

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.