6AP5

H, 13C, and 15N Chemical Shift Assignments and structure of Thioredoxin from Mycobacterium thermoresistibile ATCC 19527 and NCTC 10409

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1 mM [U-95% 13C; U-95% 15N] Thioredoxin, 100 mM sodium chloride, 25 mM sodium phosphate, 2 mM DTT, 10 % v/v D20	90% H2O/10% D2O	100 mM	6.0	1 Pa	298	Bruker AVANCE 600
2	2D 1H-13C HSQC	1 mM [U-95% 13C; U-95% 15N] Thioredoxin, 100 mM sodium chloride, 25 mM sodium phosphate, 2 mM DTT, 100 % v/v D2O	100% D2O	100 mM	6.0	1 Pa	298	Bruker AVANCE 600
3	3D HNCO	1 mM [U-95% 13C; U-95% 15N] Thioredoxin, 100 mM sodium chloride, 25 mM sodium phosphate, 2 mM DTT, 10 % v/v D20	90% H2O/10% D2O	100 mM	6.0	1 Pa	298	Bruker AVANCE 600
4	3D HNCA	1 mM [U-95% 13C; U-95% 15N] Thioredoxin, 100 mM sodium chloride, 25 mM sodium phosphate, 2 mM DTT, 10 % v/v D20	90% H2O/10% D2O	100 mM	6.0	1 Pa	298	Bruker AVANCE 600
5	3D HBHA(CO)NH	1 mM [U-95% 13C; U-95% 15N] Thioredoxin, 100 mM sodium chloride, 25 mM sodium phosphate, 2 mM DTT, 10 % v/v D20	90% H2O/10% D2O	100 mM	6.0	1 Pa	298	Bruker AVANCE 600
6	3D HCCH-TOCSY	1 mM [U-95% 13C; U-95% 15N] Thioredoxin, 100 mM sodium chloride, 25 mM sodium phosphate, 2 mM DTT, 100 % v/v D2O	100% D2O	100 mM	6.0	1 Pa	298	Bruker AVANCE 600
7	3D H(CCO)NH	1 mM [U-95% 13C; U-95% 15N] Thioredoxin, 100 mM sodium chloride, 25 mM sodium phosphate, 2 mM DTT, 10 % v/v D20	90% H2O/10% D2O	100 mM	6.0	1 Pa	298	Bruker AVANCE 600

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

NMR Refinement
Method	Details	Software
simulated annealing		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 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	Analysis		CCPN
2	structure calculation	CYANA		Guntert, Mumenthaler and Wuthrich
3	chemical shift assignment	Analysis		CCPN
4	peak picking	Analysis		CCPN

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.