1TVI

Solution structure of TM1509 from Thermotoga maritima: VT1, a NESGC target protein

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_13C-separated_NOESY	1 mM TM1509 (100% 15N, 100% 13C), 450 mM NaCl, 25 mM NaHPO4, 10mM DTT, 0.01% NaN3, 1mM benzamidine, 1 x inhibitor cocktail pill, 95% H2O, 5% D2O	95% H2O/5% D2O		6.5	1.0 atmosphere atm	298
2	3D_15N-separated_NOESY	1 mM TM1509 (100% 15N, 100% 13C), 450 mM NaCl, 25 mM NaHPO4, 10mM DTT, 0.01% NaN3, 1mM benzamidine, 1 x inhibitor cocktail pill, 95% H2O, 5% D2O	95% H2O/5% D2O		6.5	1.0 atmosphere atm	298
3	gNhsqc	1.2 mM TM1509 (100% 15N, 5% 13C), 450 mM NaCl, 25 mM NaHPO4, 10mM DTT, 0.01% NaN3, 1mM benzamidine, 1 x inhibitor cocktail pill	95% H2O/5% D20 was titrated with D20 to reveal slowly exchanging amide protons		6.5	1.0 atmosphere atm	298
4	3D HNCO, 3D HNCACB, 3D HabCab(CO)NH, 3D HNCAHA, 3D HCCHCOSY (C13,1H,1H), 3D HCCHTOCSY (13C,13C,1H)	1 mM TM1509 (100% 15N, 100% 13C), 450 mM NaCl, 25 mM NaHPO4, 10mM DTT, 0.01% NaN3, 1mM benzamidine, 1 x inhibitor cocktail pill, 95% H2O, 5% D2O	95% H2O/5% D2O		6.5	1.0 atmosphere atm	298
5	CT gChsqc 2D spectra	1.2 mM TM1509 (100% 15N, 5% 13C), 450 mM NaCl, 25 mM NaHPO4, 10mM DTT, 0.01% NaN3, 1mM benzamidine, 1 x inhibitor cocktail pill, 95% H2O, 5% D2O	95% H2O/5% D2O		6.5	1.0 atmosphere atm	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	750
2	Varian	INOVA	600

NMR Refinement
Method	Details	Software
DYANA 1.5 with 30,000 TAD steps and simulated annealing		DYANA

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (lowest target function)

Additional NMR Experimental Information
Details	Both aliphatic and aromatic 3D_13C-separated_NOESY were conducted

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	DYANA	1.5	Guntert, Mumenthaler, Wuthrich
2	refinement	CYANA	1.05	Hermann, Guntert, Wuthrich
3	data analysis	MOLMOL	1.0	Koradi, R.; Billeter, M.; Wuthrich, K.
4	data analysis	XEASY	1.3.3	Bartels, C.; Billeter, M.; Guntert, P.; Wuthrich, K.;
5	data analysis	TALOS	98.040.21.02	Cornilescu, G.; Delaglio, F.; Bax, A.

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.