Experiment: 5LFI

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D HNCO	0.5 mM [U-100% 13C; U-100% 15N] lactococcin A immunity protein	90% H2O/10% D2O	0.4 M	7.0	1 atm	298	Bruker AVANCE III 800
2	3D HNCA	0.5 mM [U-100% 13C; U-100% 15N] lactococcin A immunity protein	90% H2O/10% D2O	0.4 M	7.0	1 atm	298	Bruker AVANCE III 800
3	3D HNCACB	0.5 mM [U-100% 13C; U-100% 15N] lactococcin A immunity protein	90% H2O/10% D2O	0.4 M	7.0	1 atm	298	Bruker AVANCE III 800
4	3D HN(CO)CA	0.5 mM [U-100% 13C; U-100% 15N] lactococcin A immunity protein	90% H2O/10% D2O	0.4 M	7.0	1 atm	298	Bruker AVANCE III 800
5	3D HN(COCA)CB	0.5 mM [U-100% 13C; U-100% 15N] lactococcin A immunity protein	90% H2O/10% D2O	0.4 M	7.0	1 atm	298	Bruker AVANCE III 800
6	3D HN(CA)CO	0.5 mM [U-100% 13C; U-100% 15N] lactococcin A immunity protein	90% H2O/10% D2O	0.4 M	7.0	1 atm	298	Bruker AVANCE III 800
7	3D 1H-15N NOESY	0.5 mM [U-100% 13C; U-100% 15N] lactococcin A immunity protein	90% H2O/10% D2O	0.4 M	7.0	1 atm	298	Bruker AVANCE III 800
8	3D 1H-15N TOCSY	0.5 mM [U-100% 13C; U-100% 15N] lactococcin A immunity protein	90% H2O/10% D2O	0.4 M	7.0	1 atm	298	Bruker AVANCE III 800
9	3D HCCH-TOCSY	0.5 mM [U-100% 13C; U-100% 15N] lactococcin A immunity protein	90% H2O/10% D2O	0.4 M	7.0	1 atm	298	Bruker AVANCE III 800
10	3D 1H-13C NOESY aliphatic	0.5 mM [U-100% 13C; U-100% 15N] lactococcin A immunity protein	90% H2O/10% D2O	0.4 M	7.0	1 atm	298	Bruker AVANCE III 800
11	3D 1H-13C NOESY aromatic	0.5 mM [U-100% 13C; U-100% 15N] lactococcin A immunity protein	90% H2O/10% D2O	0.4 M	7.0	1 atm	298	Bruker AVANCE III 800
12	2D 1H-15N HSQC	0.5 mM [U-100% 13C; U-100% 15N] lactococcin A immunity protein	90% H2O/10% D2O	0.4 M	7.0	1 atm	298	Bruker AVANCE III 800
13	2D 1H-13C HSQC aliphatic	0.5 mM [U-100% 13C; U-100% 15N] lactococcin A immunity protein	90% H2O/10% D2O	0.4 M	7.0	1 atm	298	Bruker AVANCE III 800
14	2D 1H-13C HSQC aromatic	0.5 mM [U-100% 13C; U-100% 15N] lactococcin A immunity protein	90% H2O/10% D2O	0.4 M	7.0	1 atm	298	Bruker AVANCE III 800

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE III	800

NMR Refinement
Method	Details	Software
molecular dynamics		CNS

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	100
Conformers Submitted Total Number	16
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	chemical shift assignment	CcpNmr Analysis		CCPN
2	structure calculation	CYANA		Guntert, Mumenthaler and Wuthrich
3	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read

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.