2GT3

Solution structure and dynamics of the reduced form of Methionine Sulfoxide Reductase A from Escherichia coli, a 23 kDa protein

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_13C-separated_NOESY	1 mM MsrA, 1mM DTT, 50 mM KPi, pH 7.1, 90 % H2O, 10 % D2O	90% H2O/10% D2O		7.1	1 atm	298
2	3D_15N-separated_NOESY	1 mM MsrA, 1mM DTT, 50 mM KPi, pH 7.1, 90 % H2O, 10 % D2O	90% H2O/10% D2O		7.1	1 atm	298

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

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	1000
Conformers Submitted Total Number	20
Representative Model	1 (fewest violations)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	DYANA	2
2	refinement	DYANA	2

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 R01GM133198.