2KKN

Solution NMR structure of Themotoga maritima protein TM1076: Northeast Structural Genomics Consortium target VT57

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.6 mM [U-99% 13C; U-99% 15N] TM1076, 300 mM sodium chloride, 10 mM DTT, 1 mM benzamidine, 0.01 % sodium azide	93% H2O/7% D2O	300	7	ambient	313
2	2D 1H-13C HSQC	0.6 mM [U-99% 15N, 7% 13C, biosynthetically directed labeling of LV methyls] TM1076, 300 mM sodium chloride, 10 mM DTT, 1 mM benzamidine, 0.01 % sodium azide	93% H2O/7% D2O	300	7	ambient	313
3	3D CBCA(CO)NH	0.6 mM [U-99% 13C; U-99% 15N] TM1076, 300 mM sodium chloride, 10 mM DTT, 1 mM benzamidine, 0.01 % sodium azide	93% H2O/7% D2O	300	7	ambient	313
4	3D C(CO)NH	0.6 mM [U-99% 13C; U-99% 15N] TM1076, 300 mM sodium chloride, 10 mM DTT, 1 mM benzamidine, 0.01 % sodium azide	93% H2O/7% D2O	300	7	ambient	313
5	3D HNCO	0.6 mM [U-99% 13C; U-99% 15N] TM1076, 300 mM sodium chloride, 10 mM DTT, 1 mM benzamidine, 0.01 % sodium azide	93% H2O/7% D2O	300	7	ambient	313
6	3D HNCA	0.6 mM [U-99% 13C; U-99% 15N] TM1076, 300 mM sodium chloride, 10 mM DTT, 1 mM benzamidine, 0.01 % sodium azide	93% H2O/7% D2O	300	7	ambient	313
7	3D HNCACB	0.6 mM [U-99% 13C; U-99% 15N] TM1076, 300 mM sodium chloride, 10 mM DTT, 1 mM benzamidine, 0.01 % sodium azide	93% H2O/7% D2O	300	7	ambient	313
8	3D HBHA(CO)NH	0.6 mM [U-99% 13C; U-99% 15N] TM1076, 300 mM sodium chloride, 10 mM DTT, 1 mM benzamidine, 0.01 % sodium azide	93% H2O/7% D2O	300	7	ambient	313
9	3D H(CCO)NH	0.6 mM [U-99% 13C; U-99% 15N] TM1076, 300 mM sodium chloride, 10 mM DTT, 1 mM benzamidine, 0.01 % sodium azide	93% H2O/7% D2O	300	7	ambient	313
10	3D HCCH-TOCSY	0.6 mM [U-99% 13C; U-99% 15N] TM1076, 300 mM sodium chloride, 10 mM DTT, 1 mM benzamidine, 0.01 % sodium azide	93% H2O/7% D2O	300	7	ambient	313
11	3D HNHA	0.6 mM [U-99% 13C; U-99% 15N] TM1076, 300 mM sodium chloride, 10 mM DTT, 1 mM benzamidine, 0.01 % sodium azide	93% H2O/7% D2O	300	7	ambient	313
12	3D 1H-15N NOESY	0.6 mM [U-99% 13C; U-99% 15N] TM1076, 300 mM sodium chloride, 10 mM DTT, 1 mM benzamidine, 0.01 % sodium azide	93% H2O/7% D2O	300	7	ambient	313
13	3D 1H-13C NOESY	0.6 mM [U-99% 13C; U-99% 15N] TM1076, 300 mM sodium chloride, 10 mM DTT, 1 mM benzamidine, 0.01 % sodium azide	93% H2O/7% D2O	300	7	ambient	313
14	4D 1H-13C NOESY	0.6 mM [U-99% 13C; U-99% 15N] TM1076, 300 mM sodium chloride, 10 mM DTT, 1 mM benzamidine, 0.01 % sodium azide	100% D2O	300	7	ambient	313

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

NMR Refinement
Method	Details	Software
simulated annealing, molecular dynamics		AutoStructure

NMR Ensemble Information
Conformer Selection Criteria	structures with lowest energy, fewest violations, and favorable geometry
Conformers Calculated Total Number	40
Conformers Submitted Total Number	20
Representative Model	1 (no criteria)

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

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.