Experiment: 6GNZ

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	1D proton	1 mM Plantaricin Sb, 0.2 mM DSS, 100 mM [U-100% 2H] DPC	95%	0	6.5	1 atm	298	Bruker AVANCE II 600
2	2D NOESY	1 mM Plantaricin Sb, 0.2 mM DSS, 100 mM [U-100% 2H] DPC	95%	0	6.5	1 atm	298	Bruker AVANCE II 600
3	2D DQF-COSY	1 mM Plantaricin Sb, 0.2 mM DSS, 100 mM [U-100% 2H] DPC	95%	0	6.5	1 atm	298	Bruker AVANCE II 600
4	2D TOCSY	1 mM Plantaricin Sb, 0.2 mM DSS, 100 mM [U-100% 2H] DPC	95%	0	6.5	1 atm	298	Bruker AVANCE II 600
5	2D 1H-13C HSQC	1 mM Plantaricin Sb, 0.2 mM DSS, 100 mM [U-100% 2H] DPC	95%	0	6.5	1 atm	298	Bruker AVANCE II 600
6	2D 1H-15N HSQC	1 mM Plantaricin Sb, 0.2 mM DSS, 100 mM [U-100% 2H] DPC	95%	0	6.5	1 atm	298	Bruker AVANCE II 600

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE II	600

NMR Refinement
Method	Details	Software
molecular dynamics	NOE and dihedral angle restraints used in refinement in dmso using the script ReCOORD	CNS

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CNS	1.3	Brunger, Adams, Clore, Gros, Nilges and Read
2	structure calculation	CNS	1.3	Brunger, Adams, Clore, Gros, Nilges and Read
3	chemical shift assignment	CARA		Keller and Wuthrich
4	peak picking	Sparky		Goddard
5	collection	TopSpin	2.4	Bruker Biospin
6	data analysis	TALOS		Cornilescu, Delaglio and Bax

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.