2L57

Solution Structure of an Uncharacterized Thioredoin-like Protein from Clostridium perfringens

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	15N HSQC	1 mM [U-100% 13C; U-100% 15N] uncharacterized thioredoxin-like protein, 20 mM sodium phosphate, 1 mM DTT, 50 mM sodium chloride, 90% H2O, 10% D2O	90% H2O/10% D2O	50	6.8	1 atm	298
2	15N NOESY-HSQC	1 mM [U-100% 13C; U-100% 15N] uncharacterized thioredoxin-like protein, 20 mM sodium phosphate, 1 mM DTT, 50 mM sodium chloride, 90% H2O, 10% D2O	90% H2O/10% D2O	50	6.8	1 atm	298
3	13C HSQC	1 mM [U-100% 13C; U-100% 15N] uncharacterized thioredoxin-like protein, 20 mM sodium phosphate, 50 mM sodium chloride, 1 mM DTT	100% D2O	50	6.8	1 atm	298
4	aromatic 13C HSQC	1 mM [U-100% 13C; U-100% 15N] uncharacterized thioredoxin-like protein, 20 mM sodium phosphate, 50 mM sodium chloride, 1 mM DTT	100% D2O	50	6.8	1 atm	298
5	13C NOESY-HSQC	1 mM [U-100% 13C; U-100% 15N] uncharacterized thioredoxin-like protein, 20 mM sodium phosphate, 50 mM sodium chloride, 1 mM DTT	100% D2O	50	6.8	1 atm	298
6	13C aromatic NOESY-HSQC	1 mM [U-100% 13C; U-100% 15N] uncharacterized thioredoxin-like protein, 20 mM sodium phosphate, 50 mM sodium chloride, 1 mM DTT	100% D2O	50	6.8	1 atm	298
7	HNCO	1 mM [U-100% 13C; U-100% 15N] uncharacterized thioredoxin-like protein, 20 mM sodium phosphate, 1 mM DTT, 50 mM sodium chloride, 90% H2O, 10% D2O	90% H2O/10% D2O	50	6.8	1 atm	298
8	HNCACO	1 mM [U-100% 13C; U-100% 15N] uncharacterized thioredoxin-like protein, 20 mM sodium phosphate, 1 mM DTT, 50 mM sodium chloride, 90% H2O, 10% D2O	90% H2O/10% D2O	50	6.8	1 atm	298
9	HNCA	1 mM [U-100% 13C; U-100% 15N] uncharacterized thioredoxin-like protein, 20 mM sodium phosphate, 1 mM DTT, 50 mM sodium chloride, 90% H2O, 10% D2O	90% H2O/10% D2O	50	6.8	1 atm	298
10	HNCOCA	1 mM [U-100% 13C; U-100% 15N] uncharacterized thioredoxin-like protein, 20 mM sodium phosphate, 1 mM DTT, 50 mM sodium chloride, 90% H2O, 10% D2O	90% H2O/10% D2O	50	6.8	1 atm	298
11	HNCACB	1 mM [U-100% 13C; U-100% 15N] uncharacterized thioredoxin-like protein, 20 mM sodium phosphate, 1 mM DTT, 50 mM sodium chloride, 90% H2O, 10% D2O	90% H2O/10% D2O	50	6.8	1 atm	298
12	CBCACONH	1 mM [U-100% 13C; U-100% 15N] uncharacterized thioredoxin-like protein, 20 mM sodium phosphate, 1 mM DTT, 50 mM sodium chloride, 90% H2O, 10% D2O	90% H2O/10% D2O	50	6.8	1 atm	298

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

NMR Refinement
Method	Details	Software
simulating annealing	Refinement in a box of water	CNS

NMR Ensemble Information
Conformer Selection Criteria	20 structures for 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	refinement	CNS		Brunger A. T. et.al.

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.