Experiment: 6TKT

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% 13C; U-100% 15N] Phenomycin, 10 mM potassium phosphate	95% H2O/5% D2O	10 mM	3.25	AMBIENT atm	298	Bruker AVANCE 500
2	2D 1H-13C HSQC	1 mM [U-100% 13C; U-100% 15N] Phenomycin, 10 mM potassium phosphate	95% H2O/5% D2O	10 mM	3.25	AMBIENT atm	298	Bruker AVANCE 500
3	3D HNCACB	1 mM [U-100% 13C; U-100% 15N] Phenomycin, 10 mM potassium phosphate	95% H2O/5% D2O	10 mM	3.25	AMBIENT atm	298	Bruker AVANCE 500
4	3D HNCO	1 mM [U-100% 13C; U-100% 15N] Phenomycin, 10 mM potassium phosphate	95% H2O/5% D2O	10 mM	3.25	AMBIENT atm	298	Bruker AVANCE 500
5	3D HBHA(CO)NH	1 mM [U-100% 13C; U-100% 15N] Phenomycin, 10 mM potassium phosphate	95% H2O/5% D2O	10 mM	3.25	AMBIENT atm	298	Bruker AVANCE 500
6	3D H(CCO)NH	1 mM [U-100% 13C; U-100% 15N] Phenomycin, 10 mM potassium phosphate	95% H2O/5% D2O	10 mM	3.25	AMBIENT atm	298	Bruker AVANCE 500
7	3D C(CO)NH	1 mM [U-100% 13C; U-100% 15N] Phenomycin, 10 mM potassium phosphate	95% H2O/5% D2O	10 mM	3.25	AMBIENT atm	298	Bruker AVANCE 500
8	3D HCCH-TOCSY	1 mM [U-100% 13C; U-100% 15N] Phenomycin, 10 mM potassium phosphate	95% H2O/5% D2O	10 mM	3.25	AMBIENT atm	298	Bruker AVANCE 500
9	3D HN(CA)CO	1 mM [U-100% 13C; U-100% 15N] Phenomycin, 10 mM potassium phosphate	95% H2O/5% D2O	10 mM	3.25	AMBIENT atm	298	Bruker AVANCE 500
10	3D 1H-15N NOESY	1 mM [U-100% 13C; U-100% 15N] Phenomycin, 10 mM potassium phosphate	95% H2O/5% D2O	10 mM	3.25	AMBIENT atm	298	Bruker AVANCE 950
11	3D 1H-13C NOESY	1 mM [U-100% 13C; U-100% 15N] Phenomycin, 10 mM potassium phosphate	95% H2O/5% D2O	10 mM	3.25	AMBIENT atm	298	Bruker AVANCE 950

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	500
2	Bruker	AVANCE	950

NMR Refinement
Method	Details	Software
torsion angle dynamics		CYANA

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	1000
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure calculation	CYANA	3.98	Guntert, Mumenthaler and Wuthrich
2	peak picking	Sparky	3.98	Goddard
3	processing	TopSpin		Bruker Biospin

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.