2M46

Solution NMR structure of SACOL0876 from Staphylococcus aureus COL, NESG target ZR353 and CSGID target IDP00841

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D HNCO	0.3 mM [U-100% 13C; U-100% 15N] SACOL0876, 10 mM [U-100% 2H] TRIS, 300 mM sodium chloride, 10 mM [U-100% 2H] DTT, 0.01 % NaN3, 10 mM benzamidine, 1 x inhibitor cocktail	90% H2O/10% D2O	300	7.0	ambient	298
2	3D CBCA(CO)NH	0.3 mM [U-100% 13C; U-100% 15N] SACOL0876, 10 mM [U-100% 2H] TRIS, 300 mM sodium chloride, 10 mM [U-100% 2H] DTT, 0.01 % NaN3, 10 mM benzamidine, 1 x inhibitor cocktail	90% H2O/10% D2O	300	7.0	ambient	298
3	3D HBHA(CO)NH	0.3 mM [U-100% 13C; U-100% 15N] SACOL0876, 10 mM [U-100% 2H] TRIS, 300 mM sodium chloride, 10 mM [U-100% 2H] DTT, 0.01 % NaN3, 10 mM benzamidine, 1 x inhibitor cocktail	90% H2O/10% D2O	300	7.0	ambient	298
4	3D HNCA	0.3 mM [U-100% 13C; U-100% 15N] SACOL0876, 10 mM [U-100% 2H] TRIS, 300 mM sodium chloride, 10 mM [U-100% 2H] DTT, 0.01 % NaN3, 10 mM benzamidine, 1 x inhibitor cocktail	90% H2O/10% D2O	300	7.0	ambient	298
5	3D HCCH-TOCSY	0.3 mM [U-100% 13C; U-100% 15N] SACOL0876, 10 mM [U-100% 2H] TRIS, 300 mM sodium chloride, 10 mM [U-100% 2H] DTT, 0.01 % NaN3, 10 mM benzamidine, 1 x inhibitor cocktail	90% H2O/10% D2O	300	7.0	ambient	298
6	3D CCH-TOCSY	0.3 mM [U-100% 13C; U-100% 15N] SACOL0876, 10 mM [U-100% 2H] TRIS, 300 mM sodium chloride, 10 mM [U-100% 2H] DTT, 0.01 % NaN3, 10 mM benzamidine, 1 x inhibitor cocktail	90% H2O/10% D2O	300	7.0	ambient	298
7	3D 1H-15N NOESY	0.3 mM [U-100% 13C; U-100% 15N] SACOL0876, 10 mM [U-100% 2H] TRIS, 300 mM sodium chloride, 10 mM [U-100% 2H] DTT, 0.01 % NaN3, 10 mM benzamidine, 1 x inhibitor cocktail	90% H2O/10% D2O	300	7.0	ambient	298
8	3D 1H-13C NOESY	0.3 mM [U-100% 13C; U-100% 15N] SACOL0876, 10 mM [U-100% 2H] TRIS, 300 mM sodium chloride, 10 mM [U-100% 2H] DTT, 0.01 % NaN3, 10 mM benzamidine, 1 x inhibitor cocktail	90% H2O/10% D2O	300	7.0	ambient	298
9	3D 1H-13C NOESY aromatic	0.3 mM [U-100% 13C; U-100% 15N] SACOL0876, 10 mM [U-100% 2H] TRIS, 300 mM sodium chloride, 10 mM [U-100% 2H] DTT, 0.01 % NaN3, 10 mM benzamidine, 1 x inhibitor cocktail	90% H2O/10% D2O	300	7.0	ambient	298
10	3D 1H-13C NOESY	0.3 mM [U-100% 13C; U-100% 15N] SACOL0876, 10 mM [U-100% 2H] TRIS, 300 mM sodium chloride, 10 mM [U-100% 2H] DTT, 0.01 % NaN3, 10 mM benzamidine, 1 x inhibitor cocktail	99% D2O	300	7.0	ambient	298
11	2D 1H-13C HSQC	0.2 mM [U-7% 13C; U-100% 15N] SACOL0876, 10 mM [U-100% 2H] TRIS, 300 mM sodium chloride, 10 mM [U-100% 2H] DTT, 0.01 % NaN3, 10 mM benzamidine, 1 x inhibitor cocktail	90% H2O/10% D2O	300	7.0	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	500
2	Bruker	AVANCE	800
3	Bruker	AVANCE	600

NMR Refinement
Method	Details	Software
simulated annealing		NMRPipe

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	processing	NMRPipe	2.3	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
2	processing	MDDGUI	1.0	Gutmanas, Arrowsmith
3	data analysis	Sparky	3.95	Goddard
4	chemical shift assignment	FMCGUI	2.4	Lemak, Arrowsmith
5	structure solution	CYANA	3.0	Guntert, Mumenthaler and Wuthrich
6	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
7	nmr structure quality assessment	AutoStructure		Huang, Tejero, Powers and Montelione
8	nmr structure quality assessment	PSVS		Bhattacharya and Montelione
9	chemical shift assignment	FAWN		Lemak, Arrowsmith

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.