2K5H

Solution NMR structure of protein encoded by MTH693 from Methanobacterium thermoautotrophicum: Northeast Structural Genomics Consortium target tt824a

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.7 mM [U-100% 13C; U-100% 15N] protein	90% H2O/10% D2O	0.3	7.0	ambient	298
2	2D 1H-13C HSQC	0.7 mM [U-100% 13C; U-100% 15N] protein	90% H2O/10% D2O	0.3	7.0	ambient	298
3	4,3D, GFT HNNCABCA	0.7 mM [U-100% 13C; U-100% 15N] protein	90% H2O/10% D2O	0.3	7.0	ambient	298
4	4,3D, GFT CABCACONNH	0.7 mM [U-100% 13C; U-100% 15N] protein	90% H2O/10% D2O	0.3	7.0	ambient	298
5	4,3D, GFT HCCH COSY	0.7 mM [U-100% 13C; U-100% 15N] protein	90% H2O/10% D2O	0.3	7.0	ambient	298
6	3D, 15N-13C RESOLVEDSIMULTANIOUS NOESY	0.7 mM [U-100% 13C; U-100% 15N] protein	90% H2O/10% D2O	0.3	7.0	ambient	298
7	4,3D, GFT HAHB(CABCA)CONNH	0.7 mM [U-100% 13C; U-100% 15N] protein	90% H2O/10% D2O	0.3	7.0	ambient	298

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

NMR Refinement
Method	Details	Software
simulated annealing		AutoAssign

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

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	chemical shift assignment	AutoAssign		Zimmerman, Moseley, Kulikowski and Montelione
2	structure solution	AutoStructure		Huang, Tejero, Powers and Montelione
3	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
4	refinement	CYANA		Guntert, Mumenthaler and Wuthrich
5	peak picking	XEASY		Bartels et al.
6	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
7	data analysis	TALOS		Cornilescu, Delaglio 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.