1JQ4

[2Fe-2S] Domain of Methane Monooxygenase Reductase from Methylococcus capsulatus (Bath)

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	A standard set of NMR experiments required for high resolution structure determination	0.5 mM protein; 50 mM Na phosphate pH 7.0; 1 mM DTT; 1.5 mM Na dithionite; 0.1 % NaN3; protease inhibitor	90% H2O/10% D2O	50 mM Na phosphate	7.0	ambient	298
2	2D NOESY	0.5 mM protein; 50 mM Na phosphate pH 7.0; 1 mM DTT; 1.5 mM Na dithionite; 0.1 % NaN3; protease inhibitor	90% H2O/10% D2O	50 mM Na phosphate	7.0	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	600
2	Bruker	DRX	500
3	Varian	UNITYPLUS	400
4	Varian	UNITY	500
5	Varian	INOVA	500
6	Varian	UNITYPLUS	750

NMR Refinement
Method	Details	Software
NMR	High-resolution NMR	Felix

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	300
Conformers Submitted Total Number	10
Representative Model	9 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	Felix	97.0	MSI
2	structure solution	DYANA	1.5	Guentert
3	refinement	X-PLOR	3.84	Brunger
4	data analysis	XEASY	1.3.9	Xia, Bartels
5	collection	VNMR	5.1A	Varian
6	collection	XwinNMR	2.5	Bruker

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.