Experiment: 6GWX

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 100ms NOESY	1 mM Optimised PPa-TYR, 8.2 mM Na2HPO4, 1.8 mM KH2PO4, 2.7 mM KCL, 137 mM NaCl, 10 % [U-99% 2H] D2O	90% H2O/10% D2O	0.1698 M	7.4	1 atm	278	Bruker AVANCE III 700
2	2D 100ms NOESY	1 mM Optimised PPa-TYR, 8.2 mM Na2HPO4, 1.8 mM KH2PO4, 2.7 mM KCL, 137 mM NaCl, 10 % [U-99% 2H] D2O	90% H2O/10% D2O	0.1698 M	7.4	1 atm	278	Varian VNMRS 600
3	2D 1H-1H TOCSY	1 mM Optimised PPa-TYR, 8.2 mM Na2HPO4, 1.8 mM KH2PO4, 2.7 mM KCL, 137 mM NaCl, 10 % [U-99% 2H] D2O	90% H2O/10% D2O	0.1698 M	7.4	1 atm	278	Bruker AVANCE III 700
4	2D 1H-1H TOCSY	1 mM Optimised PPa-TYR, 8.2 mM Na2HPO4, 1.8 mM KH2PO4, 2.7 mM KCL, 137 mM NaCl, 10 % [U-99% 2H] D2O	90% H2O/10% D2O	0.1698 M	7.4	1 atm	278	Varian VNMRS 600
5	1H-15N HSQC	1 mM Optimised PPa-TYR, 8.2 mM Na2HPO4, 1.8 mM KH2PO4, 2.7 mM KCL, 137 mM NaCl, 10 % [U-99% 2H] D2O	90% H2O/10% D2O	0.1698 M	7.4	1 atm	278	Bruker AVANCE III 700
8	1H-13N HSQC	1 mM Optimised PPa-TYR, 8.2 mM Na2HPO4, 1.8 mM KH2PO4, 2.7 mM KCL, 137 mM NaCl, 10 % [U-99% 2H] D2O	90% H2O/10% D2O	0.1698 M	7.4	1 atm	278	Bruker AVANCE III 700
7	2D 1H-1H 250ms NOESY	1 mM Optimised PPa-TYR, 8.2 mM Na2HPO4, 1.8 mM KH2PO4, 2.7 mM KCL, 137 mM NaCl, 10 % [U-99% 2H] D2O	90% H2O/10% D2O	0.1698 M	7.4	1 atm	278	Bruker AVANCE III 700
6	2D 1H-1H 250ms NOESY	1 mM Optimised PPa-TYR, 8.2 mM Na2HPO4, 1.8 mM KH2PO4, 2.7 mM KCL, 137 mM NaCl, 10 % [U-99% 2H] D2O	90% H2O/10% D2O	0.1698 M	7.4	1 atm	278	Varian VNMRS 600

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE III	700
2	Varian	VNMRS	600

NMR Refinement
Method	Details	Software
simulated annealing		CNS

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations
Conformers Calculated Total Number	250
Conformers Submitted Total Number	20
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CNS	1.2	Brunger, Adams, Clore, Gros, Nilges and Read
2	structure calculation	ARIA	2.3.1	Linge, O'Donoghue and Nilges
3	chemical shift assignment	CcpNmr Analysis	2.4.1	CCPN
4	peak picking	CcpNmr Analysis	2.4.1	CCPN
5	collection	TopSpin	3.5	Bruker Biospin
6	collection	VNMR	4	Varian
7	processing	NMRDraw	9.5	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
8	processing	NMRPipe	9.5	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax

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.