Experiment: 5IX5

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1 mM [U-100% 15N] Antibacterial factor-2	90% H2O/10% D2O	0 mM	5.7	1 atm	298	Bruker DRX 800
2	3D HNCACB	1 mM [U-100% 13C; U-100% 15N] Antibacterial factor-2	90% H2O/10% D2O	0 mM	5.7	1 atm	298	Bruker DRX 800
3	3D CBCA(CO)NH	1 mM [U-100% 13C; U-100% 15N] Antibacterial factor-2	90% H2O/10% D2O	0 mM	5.7	1 atm	298	Bruker DRX 800
6	3D HNCA	1 mM [U-100% 13C; U-100% 15N] Antibacterial factor-2	90% H2O/10% D2O	0 mM	5.7	1 atm	298	Bruker DRX 800
15	3D C(CO)NH	1 mM [U-100% 13C; U-100% 15N] Antibacterial factor-2	90% H2O/10% D2O	0 mM	5.7	1 atm	298	Bruker DRX 800
7	3D H(CCO)NH	1 mM [U-100% 13C; U-100% 15N] Antibacterial factor-2	90% H2O/10% D2O	0 mM	5.7	1 atm	298	Bruker DRX 800
8	3D HBHA(CO)NH	1 mM [U-100% 13C; U-100% 15N] Antibacterial factor-2	90% H2O/10% D2O	0 mM	5.7	1 atm	298	Bruker DRX 800
9	3D HCCH-TOCSY	1 mM [U-100% 13C; U-100% 15N] Antibacterial factor-2	90% H2O/10% D2O	0 mM	5.7	1 atm	298	Bruker DRX 800
10	3D HCCH-COSY	1 mM [U-100% 13C; U-100% 15N] Antibacterial factor-2	90% H2O/10% D2O	0 mM	5.7	1 atm	298	Bruker DRX 800
11	3D 1H-15N NOESY	1 mM [U-100% 15N] Antibacterial factor-2	90% H2O/10% D2O	0 mM	5.7	1 atm	298	Bruker DRX 800
12	3D 1H-13C NOESY	1 mM [U-100% 13C; U-100% 15N] Antibacterial factor-2	90% H2O/10% D2O	0 mM	5.7	1 atm	298	Bruker DRX 800
13	2D 1H-13C HSQC	1 mM [U-100% 13C; U-100% 15N] Antibacterial factor-2	90% H2O/10% D2O	0 mM	5.7	1 atm	298	Bruker DRX 800
14	2D 1H-13C HSQC aromatic	1 mM [U-100% 13C; U-100% 15N] Antibacterial factor-2	90% H2O/10% D2O	0 mM	5.7	1 atm	298	Bruker DRX 800
16	3D 1H-13C NOESY aromatic	1 mM [U-100% 13C; U-100% 15N] Antibacterial factor-2	90% H2O/10% D2O	0 mM	5.7	1 atm	298	Bruker DRX 800

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE III	600
2	Bruker	DRX	800

NMR Refinement
Method	Details	Software
torsion angle dynamics		CYANA

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	chemical shift assignment	Sparky	3.115	Goddard
2	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
3	collection	TopSpin		Bruker Biospin
4	refinement	CYANA	2.1	Guntert, Mumenthaler and Wuthrich

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.