2KL1

Solution structure of GtR34C from Geobacillus thermodenitrificans. Northeast Structural Genomics Consortium Target GtR34C

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1.14 mM [U-100% 13C; U-100% 15N] GtR34C, 2 % sodium azide, 10 mM DTT, 5 mM CaCl, 200 mM sodium chloride, 20 mM MES	95% H2O/5% D2O	200	6.5	ambient	298
2	3D CBCA(CO)NH	1.14 mM [U-100% 13C; U-100% 15N] GtR34C, 2 % sodium azide, 10 mM DTT, 5 mM CaCl, 200 mM sodium chloride, 20 mM MES	95% H2O/5% D2O	200	6.5	ambient	298
3	3D C(CO)NH	1.14 mM [U-100% 13C; U-100% 15N] GtR34C, 2 % sodium azide, 10 mM DTT, 5 mM CaCl, 200 mM sodium chloride, 20 mM MES	95% H2O/5% D2O	200	6.5	ambient	298
4	3D HNCO	1.14 mM [U-100% 13C; U-100% 15N] GtR34C, 2 % sodium azide, 10 mM DTT, 5 mM CaCl, 200 mM sodium chloride, 20 mM MES	95% H2O/5% D2O	200	6.5	ambient	298
5	3D HNCA	1.14 mM [U-100% 13C; U-100% 15N] GtR34C, 2 % sodium azide, 10 mM DTT, 5 mM CaCl, 200 mM sodium chloride, 20 mM MES	95% H2O/5% D2O	200	6.5	ambient	298
6	3D HNCACB	1.14 mM [U-100% 13C; U-100% 15N] GtR34C, 2 % sodium azide, 10 mM DTT, 5 mM CaCl, 200 mM sodium chloride, 20 mM MES	95% H2O/5% D2O	200	6.5	ambient	298
7	3D HBHA(CO)NH	1.14 mM [U-100% 13C; U-100% 15N] GtR34C, 2 % sodium azide, 10 mM DTT, 5 mM CaCl, 200 mM sodium chloride, 20 mM MES	95% H2O/5% D2O	200	6.5	ambient	298
8	3D H(CCO)NH	1.14 mM [U-100% 13C; U-100% 15N] GtR34C, 2 % sodium azide, 10 mM DTT, 5 mM CaCl, 200 mM sodium chloride, 20 mM MES	95% H2O/5% D2O	200	6.5	ambient	298
9	3D HCCH-TOCSY	1.14 mM [U-100% 13C; U-100% 15N] GtR34C, 2 % sodium azide, 10 mM DTT, 5 mM CaCl, 200 mM sodium chloride, 20 mM MES	95% H2O/5% D2O	200	6.5	ambient	298
10	3D 1H-15N NOESY	1.14 mM [U-100% 13C; U-100% 15N] GtR34C, 2 % sodium azide, 10 mM DTT, 5 mM CaCl, 200 mM sodium chloride, 20 mM MES	95% H2O/5% D2O	200	6.5	ambient	298
11	3D 1H-15N TOCSY	1.14 mM [U-100% 13C; U-100% 15N] GtR34C, 2 % sodium azide, 10 mM DTT, 5 mM CaCl, 200 mM sodium chloride, 20 mM MES	95% H2O/5% D2O	200	6.5	ambient	298
12	3D 1H-13C NOESY	1.14 mM [U-100% 13C; U-100% 15N] GtR34C, 2 % sodium azide, 10 mM DTT, 5 mM CaCl, 200 mM sodium chloride, 20 mM MES	95% H2O/5% D2O	200	6.5	ambient	298
13	2D 15N HSQCTROSY	1.14 mM [U-100% 13C; U-100% 15N] GtR34C, 2 % sodium azide, 10 mM DTT, 5 mM CaCl, 200 mM sodium chloride, 20 mM MES, 4.2 % C12E5 PEG/Hexanol	95% H2O/5% D2O	200	6.5	ambient	298
14	2D 15N HSQCTROSY	1.14 mM [U-100% 13C; U-100% 15N] GtR34C, 2 % sodium azide, 10 mM DTT, 5 mM CaCl, 200 mM sodium chloride, 20 mM MES, 7 % Negatively Charged Compressed Polyacrylamide Gel-20	95% H2O/5% D2O	200	6.5	ambient	298

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

NMR Refinement
Method	Details	Software
simulated annealing		CYANA

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations
Conformers Calculated Total Number	50
Conformers Submitted Total Number	10
Representative Model	1 (fewest violations)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	CYANA	3.0	Guntert, Mumenthaler and Wuthrich
2	refinement	X-PLOR NIH	2.18	Schwieters, Kuszewski, Tjandra and Clore
3	chemical shift assignment	Sparky		Goddard
4	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
5	data analysis	PSVS		Bhattacharya and Montelione
6	data analysis	NMRDraw		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax

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.