1NHO | pdb_00001nho

Structural and Functional characterization of a Thioredoxin-like Protein from Methanobacterium thermoautotrophicum

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D NOESY	1mM Mt0807 U-15N, U-13C 50mM phosphate buffer, 100mM NaCL 1mM DSS, 0.06% NaN3, pH 6.0, 90% H2O, 10% D2O	90% H2O/10% D2O	50mM NaH2PO4, 100mM NaCL	6.0	ambient	298
2	2D TOCSY and HSQC	1mM Mt0807 U-15N, U-13C 50mM phosphate buffer, 100mM NaCL 1mM DSS, 0.06% NaN3, pH 6.0, 90% H2O, 10% D2O	90% H2O/10% D2O	50mM NaH2PO4, 100mM NaCL	6.0	ambient	298
3	3D TOCSY HSQC	1mM Mt0807 U-15N, U-13C 50mM phosphate buffer, 100mM NaCL 1mM DSS, 0.06% NaN3, pH 6.0, 90% H2O, 10% D2O	90% H2O/10% D2O	50mM NaH2PO4, 100mM NaCL	6.0	ambient	298
4	3D NOESY HSQC	1mM Mt0807 U-15N, U-13C 50mM phosphate buffer, 100mM NaCL 1mM DSS, 0.06% NaN3, pH 6.0, 90% H2O, 10% D2O	90% H2O/10% D2O	50mM NaH2PO4, 100mM NaCL	6.0	ambient	298
5	3D HNCACB	1mM Mt0807 U-15N, U-13C 50mM phosphate buffer, 100mM NaCL 1mM DSS, 0.06% NaN3, pH 6.0, 90% H2O, 10% D2O	90% H2O/10% D2O	50mM NaH2PO4, 100mM NaCL	6.0	ambient	298
6	3D HNCO	1mM Mt0807 U-15N, U-13C 50mM phosphate buffer, 100mM NaCL 1mM DSS, 0.06% NaN3, pH 6.0, 90% H2O, 10% D2O	90% H2O/10% D2O	50mM NaH2PO4, 100mM NaCL	6.0	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	500

NMR Refinement
Method	Details	Software
distance geometry and simulated annealing	The structures are based on a total of 997 restraints, 873 are NOE-derived distance constraints, 82 dihedral angle restraints, 42 distance restraints from hydrogen bonds. The structure was refined using refine.inp and Mini_shift_coup.inp.	VNMR

NMR Ensemble Information
Conformer Selection Criteria	structures with acceptable covalent geometry
Conformers Calculated Total Number	20
Conformers Submitted Total Number	20
Representative Model	8 (lowest energy and secondary structure representing those of chemical shift)

Additional NMR Experimental Information
Details	The structure was determined using triple-resonance NMR spectroscopy.

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	VNMR	6.1C	Varian Inc.
2	processing	VNMR	6.1C + PROC3D extension	Monzavi, H.
3	structure solution	X-PLOR (random.inp and dgsa.inp)	3.851	Nilges, M., Gronenborn, A.M., Brunger, A.T., Clore, G.M., Kuszewski, J.
4	refinement	X-PLOR	3.851	Nilges, M., Gronenborn, A.M., Brunger, A.T., Clore, G.M., Kuszewski, J., Garrett, Hancock, Lodi, Vuister, Qin

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 R01GM157729.