1TTY

Solution structure of sigma A region 4 from Thermotoga maritima

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_13C-separated_NOESY	phosphate buffered saline, pH 7.0, 1 mM protein	96% H2O, 4% D2O	150 mM NaCl	7.0	1 atm	308
2	3D_15N-separated_NOESY	phosphate buffered saline, pH 7.0, 1 mM protein	96% H2O, 4% D2O	150 mM NaCl	7.0	1 atm	308
3	HNHA	phosphate buffered saline, pH 7.0, 1 mM protein	96% H2O, 4% D2O	150 mM NaCl	7.0	1 atm	308

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DMX	500
2	Bruker	DMX	600
3	Bruker	AVANCE	800

NMR Refinement
Method	Details	Software
simulated annealing in torsion angle space		Xplor-NIH

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations
Conformers Calculated Total Number	100
Conformers Submitted Total Number	22
Representative Model	1 (fewest violations)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	Xplor-NIH	2.9.3	Clore and Schweiters
2	data analysis	NMRPipe	2.2	Delaglio
3	refinement	Xplor-NIH	2.9.3	Clore and Schweiters

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.