Experiment: 5NOC

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	3 mM [U-13C; U-15N] ParB (Spo0J), 137 mM sodium chloride, 2.7 mM potassium chloride, 10 mM Na2HPO4, 1.8 mM KH2PO4	95% H2O/5% D2O	150 mM	6.1	1 atm	208	Varian VNMRS 600
2	2D 1H-13C HSQC	3 mM [U-13C; U-15N] ParB (Spo0J), 137 mM sodium chloride, 2.7 mM potassium chloride, 10 mM Na2HPO4, 1.8 mM KH2PO4	95% H2O/5% D2O	150 mM	6.1	1 atm	208	Varian VNMRS 600
3	3D HNCO	3 mM [U-13C; U-15N] ParB (Spo0J), 137 mM sodium chloride, 2.7 mM potassium chloride, 10 mM Na2HPO4, 1.8 mM KH2PO4	95% H2O/5% D2O	150 mM	6.1	1 atm	208	Varian VNMRS 600
4	3D HNCA	3 mM [U-13C; U-15N] ParB (Spo0J), 137 mM sodium chloride, 2.7 mM potassium chloride, 10 mM Na2HPO4, 1.8 mM KH2PO4	95% H2O/5% D2O	150 mM	6.1	1 atm	208	Varian VNMRS 600
5	3D HN(CO)CA	3 mM [U-13C; U-15N] ParB (Spo0J), 137 mM sodium chloride, 2.7 mM potassium chloride, 10 mM Na2HPO4, 1.8 mM KH2PO4	95% H2O/5% D2O	150 mM	6.1	1 atm	208	Varian VNMRS 600
6	3D HNCACB	3 mM [U-13C; U-15N] ParB (Spo0J), 137 mM sodium chloride, 2.7 mM potassium chloride, 10 mM Na2HPO4, 1.8 mM KH2PO4	95% H2O/5% D2O	150 mM	6.1	1 atm	208	Varian VNMRS 600
7	3D CBCA(CO)NH	3 mM [U-13C; U-15N] ParB (Spo0J), 137 mM sodium chloride, 2.7 mM potassium chloride, 10 mM Na2HPO4, 1.8 mM KH2PO4	95% H2O/5% D2O	150 mM	6.1	1 atm	208	Varian VNMRS 600
8	3D C(CO)NH	3 mM [U-13C; U-15N] ParB (Spo0J), 137 mM sodium chloride, 2.7 mM potassium chloride, 10 mM Na2HPO4, 1.8 mM KH2PO4	95% H2O/5% D2O	150 mM	6.1	1 atm	208	Varian VNMRS 600
9	3D H(CCO)NH	3 mM [U-13C; U-15N] ParB (Spo0J), 137 mM sodium chloride, 2.7 mM potassium chloride, 10 mM Na2HPO4, 1.8 mM KH2PO4	95% H2O/5% D2O	150 mM	6.1	1 atm	208	Varian VNMRS 600
10	3D HCCH-TOCSY	3 mM [U-13C; U-15N] ParB (Spo0J), 137 mM sodium chloride, 2.7 mM potassium chloride, 10 mM Na2HPO4, 1.8 mM KH2PO4	95% H2O/5% D2O	150 mM	6.1	1 atm	208	Varian VNMRS 600
11	3D 1H-15N NOESY	3 mM [U-13C; U-15N] ParB (Spo0J), 137 mM sodium chloride, 2.7 mM potassium chloride, 10 mM Na2HPO4, 1.8 mM KH2PO4	95% H2O/5% D2O	150 mM	6.1	1 atm	208	Varian VNMRS 600
12	3D 1H-13C NOESY aliphatic	3 mM [U-13C; U-15N] ParB (Spo0J), 137 mM sodium chloride, 2.7 mM potassium chloride, 10 mM Na2HPO4, 1.8 mM KH2PO4	95% H2O/5% D2O	150 mM	6.1	1 atm	208	Varian VNMRS 600
13	3D 1H-13C NOESY aromatic	3 mM [U-13C; U-15N] ParB (Spo0J), 137 mM sodium chloride, 2.7 mM potassium chloride, 10 mM Na2HPO4, 1.8 mM KH2PO4	95% H2O/5% D2O	150 mM	6.1	1 atm	208	Varian VNMRS 600
14	2D 1H-1H TOCSY	3 mM ParB (Spo0J), 137 mM sodium chloride, 2.7 mM potassium chloride, 10 mM Na2HPO4, 1.8 mM KH2PO4	95% H2O/5% D2O	150 mM	6.1	1 atm	208	Varian VNMRS 600
15	2D 1H-1H NOESY	3 mM ParB (Spo0J), 137 mM sodium chloride, 2.7 mM potassium chloride, 10 mM Na2HPO4, 1.8 mM KH2PO4	95% H2O/5% D2O	150 mM	6.1	1 atm	208	Varian VNMRS 600
16	3D 13C,15N F1-filtered, 13C,15N F3-edited 13C-NOSEY-HSQC	1.5 mM ParB (Spo0J), 1.5 mM [U-13C; U-15N] ParB (Spo0J), 137 mM sodium chloride, 2.7 mM potassium chloride, 10 mM Na2HPO4, 1.8 mM KH2PO4	95% H2O/5% D2O	150 mM	6.1	1 atm	208	Varian VNMRS 600
17	3D 13C,15N F1-filtered, 13C,15N F3-edited 15N-NOSEY-HSQC	1.5 mM ParB (Spo0J), 1.5 mM [U-13C; U-15N] ParB (Spo0J), 137 mM sodium chloride, 2.7 mM potassium chloride, 10 mM Na2HPO4, 1.8 mM KH2PO4	95% H2O/5% D2O	150 mM	6.1	1 atm	208	Varian VNMRS 600

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	VNMRS	600

NMR Refinement
Method	Details	Software
simulated annealing		ARIA

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	200
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
2	peak picking	CcpNmr Analysis		CCPN
3	chemical shift assignment	CcpNmr Analysis		CCPN
4	data analysis	TALOS		Cornilescu, Delaglio and Bax
5	structure calculation	ARIA		Linge, O'Donoghue and Nilges

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.