Experiment: 2JPK

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1 mM [U-15N] lactococcinG beta, 200 mM [U-2H] DPC, 10 % D2O, 0.1 % TFA, 0.2 mM DSS	90% H2O/10% D2O		2.8	ambient	298
2	2D 1H-1H TOCSY	1 mM [U-15N] lactococcinG beta, 200 mM [U-2H] DPC, 10 % D2O, 0.1 % TFA, 0.2 mM DSS	90% H2O/10% D2O		2.8	ambient	298
3	2D 1H-1H NOESY	1 mM [U-15N] lactococcinG beta, 200 mM [U-2H] DPC, 10 % D2O, 0.1 % TFA, 0.2 mM DSS	90% H2O/10% D2O		2.8	ambient	298
4	3D 1H-15N TOCSY	1 mM [U-15N] lactococcinG beta, 200 mM [U-2H] DPC, 10 % D2O, 0.1 % TFA, 0.2 mM DSS	90% H2O/10% D2O		2.8	ambient	298
5	3D 1H-15N NOESY	1 mM [U-15N] lactococcinG beta, 200 mM [U-2H] DPC, 10 % D2O, 0.1 % TFA, 0.2 mM DSS	90% H2O/10% D2O		2.8	ambient	298

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

NMR Refinement
Method	Details	Software
torsion angle dynamics		TopSpin

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	102
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	TopSpin	1.3	Bruker Biospin
2	processing	TopSpin	1.3	Bruker Biospin
3	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
4	chemical shift assignment	CARA	1.4.1	Keller and Wuthrich
5	data analysis	TALOS		Cornilescu, Delaglio and Bax
6	structure solution	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
7	visualization	MOLMOL	2k.2	Koradi, Billeter and Wuthrich
8	rmsd value calculation	MOLMOL	2k.2	Koradi, Billeter and Wuthrich
9	refinement	CYANA	2.1	Guntert, Mumenthaler and Wuthrich

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.