2K8S

Solution NMR structure of dimeric thioredoxin-like protein NE0084 from Nitrosomonas europea: Northeast Structural Genomics Target NeT6

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	300 mM sodium chloride, 10 mM TRIS, 10 mM DTT	93% H2O/7% D2O	300	7.0	ambient	293
2	2D 1H-13C HSQC	300 mM sodium chloride, 10 mM TRIS, 10 mM DTT	93% H2O/7% D2O	300	7.0	ambient	293
3	3D CBCA(CO)NH	300 mM sodium chloride, 10 mM TRIS, 10 mM DTT	93% H2O/7% D2O	300	7.0	ambient	293
4	3D HNCACB	300 mM sodium chloride, 10 mM TRIS, 10 mM DTT	93% H2O/7% D2O	300	7.0	ambient	293
5	3D HNCO	300 mM sodium chloride, 10 mM TRIS, 10 mM DTT	93% H2O/7% D2O	300	7.0	ambient	293
6	3D HNHA	300 mM sodium chloride, 10 mM TRIS, 10 mM DTT	93% H2O/7% D2O	300	7.0	ambient	293
7	3D HCCH-TOCSY	300 mM sodium chloride, 10 mM TRIS, 10 mM DTT	93% H2O/7% D2O	300	7.0	ambient	293
8	3D 1H-15N NOESY	300 mM sodium chloride, 10 mM TRIS, 10 mM DTT	93% H2O/7% D2O	300	7.0	ambient	293
9	3D 1H-13C NOESY	300 mM sodium chloride, 10 mM TRIS, 10 mM DTT	93% H2O/7% D2O	300	7.0	ambient	293
10	4D 1H-13C HMQC-NOESY-HMQC	300 mM sodium chloride, 10 mM TRIS, 10 mM DTT	100% D2O	300	7.0	ambient	293
11	3D C(CO)NH	300 mM sodium chloride, 10 mM TRIS, 10 mM DTT	93% H2O/7% D2O	300	7.0	ambient	293

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

NMR Refinement
Method	Details	Software
molecular dynamics, simulated annealing		AutoStructure

NMR Ensemble Information
Conformer Selection Criteria	lowest energy, fewest restraint violations, favorable backbone conformation
Conformers Calculated Total Number	40
Conformers Submitted Total Number	20
Representative Model	1 (close to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	AutoStructure		Huang, Tejero, Powers and Montelione
2	structure solution	AutoStructure		Huang, Tejero, Powers and Montelione
3	chemical shift assignment	Sparky		Goddard
4	data analysis	Sparky		Goddard
5	peak picking	Sparky		Goddard
6	refinement	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
7	structure solution	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
8	collection	VNMR		Varian
9	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
10	structure solution	CNS		Brunger, Adams, Clore, Gros, Nilges and Read

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.