Experiment: 1NO8

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_15N-separated_NOESY	0.5mM ALY77-182-15N; 20mM Tris-HCl-d8, 100mM NaCl; 90% H2O, 10% D2O	90% H2O/10% D2O	100mM NaCl	6.5	ambient	296
2	3D_13C-HMQC-NOESY	0.5mM ALY77-182-15N, 13C; 20mM Tris-HCl-d8, 100mM NaCl; 100% D2O	100% D2O	100mM NaCl	6.5	ambient	296
3	3D_15n/13C-NOESY-HSQC	0.5mM ALY77-182-15N, 13C; 20mM Tris-HCl-d8, 100mM NaCl; 90% H2O, 10% D2O	90% H2O/10% D2O	100mM NaCl	6.5	ambient	296
4	HNCA, HNCO, HN(CA)CB	0.5mM ALY77-182-15N, 13C; 20mM Tris-HCl-d8, 100mM NaCl; 90% H2O, 10% D2O	90% H2O/10% D2O	100mM NaCl	6.5	ambient	296
5	CBCA(CO)NH, C(CO)NH-TOCSY, HC(CO)NH-TOCSY	0.5mM ALY77-182-15N, 13C; 20mM Tris-HCl-d8, 100mM NaCl; 90% H2O, 10% D2O	90% H2O/10% D2O	100mM NaCl	6.5	ambient	296
6	HNHA	0.5mM ALY77-182-15N; 20mM Tris-HCl-d8, 100mM NaCl; 90% H2O, 10% D2O	90% H2O/10% D2O	100mM NaCl	6.5	ambient	296
7	HCCH-COSY, CCH-COSY, HCCH-TOCSY	0.5mM ALY77-182-15N, 13C; 20mM Tris-HCl-d8, 100mM NaCl; 100% D2O	100% D2O	100mM NaCl	6.5	ambient	296
8	HNHB	0.5mM ALY77-182-15N; 20mM Tris-HCl-d8, 100mM NaCl; 90% H2O, 10% D2O	90% H2O/10% D2O	100mM NaCl	6.5	ambient	296
9	2D TOCSY	0.5mM ALY77-182-15N; 20mM Tris-HCl-d8, 100mM NaCl; 90% H2O, 10% D2O	90% H2O/10% D2O	100mM NaCl	6.5	ambient	296
10	3D_13C-separated_NOESY	0.5mM ALY77-182-15N, 13C; 20mM Tris-HCl-d8, 100mM NaCl; 90% H2O, 10% D2O	90% H2O/10% D2O	100mM NaCl	6.5	ambient	296

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	600
2	Bruker	DRX	800
3	Bruker	AMX	500

NMR Refinement
Method	Details	Software
simulated annealing torsion angle dynamics molecular dynamics	REFINEMENT DETAILS CAN BE FOUND IN THE JRNL CITATION ABOVE. RESIDUES 77-104 ARE HIGHLY DISORDERED AND DO NOT PRESENT A DEFINED STRUCTURE IN SOLUTION. RESIDUES 77-104 ARE NOT INCLUDED IN THIS ENTRY.	XwinNMR

NMR Ensemble Information
Conformer Selection Criteria	Structures with the lowest energy and lowest constraint energy
Conformers Calculated Total Number	92
Conformers Submitted Total Number	32
Representative Model	1 (lowest energy)

Additional NMR Experimental Information
Details	The structure was determined using restraints derived from a combination of NOESY spectra and triple resonance spectra.

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	XwinNMR	2.1	Bruker
2	processing	NMRPipe	1.8, 2.1	Delaglio, F., Grzesiek, S., Vuister, G.W., Guang, Z., Pfeifer, J. and Bax, A.
3	processing	NMRDraw	1.8, 2.1	Delaglio, F., Grzesiek, S., Vuister, G.W., Guang, Z., Pfeifer, J. and Bax, A.
4	data analysis	NMRView	3	Johnson, B.A. and Blevins, R.A.
5	structure solution	DYANA	1.5	Gunter, P., Mumenthaler, C. and Wuthrich, K.
6	refinement	Amber	6, 7	Case, D.A., Pearlman, D.A., Caldwell, J.W., Cheatham III, T.E., Wang, J., Ross, W.S.,Simmerling, C., Darden, T., Merz, K.M., Stanton, R.V., Cheng, A., Vincent, J.J., Crowley, M., Tsui, V., Gohlke, H., Radmer, R., et al. and Kollman, P.A.

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.