Experiment: 1EXE

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D NOESY	2 mM TF1-G15/I32, 100 mM phosphate buffer	90% H2O/10% D2O	400 mM NaCl	6.7	Ambient	308
2	DQF-COSY	2 mM TF1-G15/I32, 100 mM phosphate buffer	90% H2O/10% D2O	400 mM NaCl	6.7	Ambient	308
3	3D_15N-separated_NOESY	2 mM TF1-G15/I32, U-15N, 100 mM phosphate buffer	90% H2O/10% D2O	400 mM NaCl	6.7	Ambient	308
4	3D_13C-separated_NOESY	2 mM TF1-G15/I32, U-15N, 13C, 100 mM Phosphate buffer	90% H2O/10% D2O	400 mM NaCl	6.7	Ambient	308
5	HNCA-J	2 mM TF1-G15/I32, U-15N, 13C, 100 mM Phosphate buffer	90% H2O/10% D2O	400 mM NaCl	6.7	Ambient	308

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AMX	500
2	Bruker	DRX	600

NMR Refinement
Method	Details	Software
Distance geometry, simulated annealing, molecular dynamics	The structures were based on a total of 2008 NOE-derived distance constraints, 288 dihedral angle restraints and 116 H-bond constraints.	XwinNMR

NMR Ensemble Information
Conformer Selection Criteria	structures with acceptable covalent geometry,structures with the least restraint violations,structures with the lowest energy
Conformers Calculated Total Number	50
Conformers Submitted Total Number	23
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	XwinNMR	1.3	Bruker
2	processing	Felix	97	MSI
3	data analysis	Felix	97	MSI
4	structure solution	X-PLOR	3	Brunger
5	refinement	X-PLOR	3	Brunger

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.