2FGX

Solution NMR Structure of Protein Ne2328 from Nitrosomonas europaea. Northeast Structural Genomics Consortium Target NeT3.

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	GFT (4,3)D HNNCABCA	10 mM MOPS, 450 mM NaCl, 10 mM DTT, ~10 uM Zn++, 0.01 % NaN3, 1 mM benzamidine, 90% H2O, 10% D2O	90% H2O/10% D2O		6.5	ambient	298
2	GFT (4,3)D CABCA(CO)NHN	10 mM MOPS, 450 mM NaCl, 10 mM DTT, ~10 uM Zn++, 0.01 % NaN3, 1 mM benzamidine, 90% H2O, 10% D2O	90% H2O/10% D2O		6.5	ambient	298
3	GFT (4,3)D HABCAB(CO)NHN	10 mM MOPS, 450 mM NaCl, 10 mM DTT, ~10 uM Zn++, 0.01 % NaN3, 1 mM benzamidine, 90% H2O, 10% D2O	90% H2O/10% D2O		6.5	ambient	298
4	GFT (4,3)D HCCH	10 mM MOPS, 450 mM NaCl, 10 mM DTT, ~10 uM Zn++, 0.01 % NaN3, 1 mM benzamidine, 90% H2O, 10% D2O	90% H2O/10% D2O		6.5	ambient	298
5	Simultaneous 13C-, 15N-resolved [1H, 1H] NOESY	10 mM MOPS, 450 mM NaCl, 10 mM DTT, ~10 uM Zn++, 0.01 % NaN3, 1 mM benzamidine, 90% H2O, 10% D2O	90% H2O/10% D2O		6.5	ambient	298
6	Aromatic 13C-resolved [1H, 1H] NOESY	10 mM MOPS, 450 mM NaCl, 10 mM DTT, ~10 uM Zn++, 0.01 % NaN3, 1 mM benzamidine, 90% H2O, 10% D2O	90% H2O/10% D2O		6.5	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	600
2	Varian	INOVA	750

NMR Refinement
Method	Details	Software
simulated annealing, torsion angle dynamics, explicit water bath refinement		NMRPipe

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Additional NMR Experimental Information
Details	B-FACTOR COLUMN STORES ADDITIONAL COORDINATE DIGITS.

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	NMRPipe	2.3	Delaglio
2	collection	VNMR	6.1C	Varian Inc.
3	data analysis	CARA	1.5	Keller
4	structure solution	CYANA	2.1	Guentert
5	refinement	CNS	1.1

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.