Experiment: 2GTJ

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_15N-separated_NOESY	1mM hSH3-N, 20 mM sodium phosphate, 150 mM NaCl, pH 7.4	90% H2O/10% D2O	150 mM	7.4	ambient	298
2	3D_13C-separated_NOESY	1mM hSH3-N, 20 mM sodium phosphate, 150 mM NaCl, pH 7.4	90% H2O/10% D2O	150 mM	7.4	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	600
2	Bruker	DRX	600

NMR Refinement
Method	Details	Software
simulated annealing	structures were calculated with XPLOR-NIH, the final structures were subjected to water refinement with XPLOR-NIH	ANSIG

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	200
Conformers Submitted Total Number	20

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	data analysis	ANSIG	3.3	Per Kraulis
2	collection	XwinNMR		Bruker, Rheinstetten
3	data analysis	Azara		Wayne Boucher
4	structure solution	X-PLOR
5	processing	XwinNMR
6	refinement	X-PLOR

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.