1SBO

Solution Structure of putative anti sigma factor antagonist from Thermotoga maritima (TM1442)

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_15N-separated_NOESY	2 mM tm1442 U-15N ; 20 mM sodium acetate	90% H2O/10% D2O		4.8	ambient	313
2	2D NOESY	2.5 mM tm1442; 20 mM sodium acetate	90% H2O/10% D2O		4.8	ambient	313
3	3D_13C-separated_NOESY	2 mM tm1442 U-15N, 13C; 20 mM sodium acetate	90% H2O/10% D2O		4.8	ambient	313

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	600
2	Bruker	AVANCE	900

NMR Refinement
Method	Details	Software
distance geometry		XwinNMR

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	collection	XwinNMR	3.5	Bruker GMBH
2	structure solution	ATNOS/CANDID/DYANA	6.0	Guntert, P., Herrmann, T.
3	refinement	ATNOS/CANDID/DYANA	6.0	Guntert, P., Herrmann, T.

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.