Experiment: 1N88

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_13C-separated_NOESY	0.8mM L23 U-15N,13C; 50mM KH2PO4, pH=5.1, 200mM LiCl2	90% H2O/10% D2O	0.2M LiCl2	5.1	1 atm	308
2	CBCANH,CBCA(CO)NH,HNCO,HNCA,HN(CO)CA,C(CO)NH,HC(CO)NH,HCCH-COSY,HCCH-TOCSY	0.8mM L23 U-15N,13C; 50mM KH2PO4, pH=5.1, 200mM LiCl2	90% H2O/10% D2O	0.2M LiCl2	5.1	1 atm	308
3	3D_15N-separated_NOESY	0.8mM L23 U-15N; 50mM KH2PO4, pH=5.1, 200mM LiCl2	90% H2O/10% D2O	0.2M LiCl2	5.1	1 atm	308
4	2D 15N-HSQC,3D 15N-DIPSI-HSQC	0.8mM L23 U-15N; 50mM KH2PO4, pH=5.1, 200mM LiCl2	90% H2O/10% D2O	0.2M LiCl2	5.1	1 atm	308
5	2D 1H-DQF-COSY, 2D 1H-clean-TOCSY, 2D 1H-NOESY	0.8mM L23 U-15N; 50mM KH2PO4, pH=5.1, 200mM LiCl2	90% H2O/10% D2O	0.2M LiCl2	5.1	1 atm	308

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

NMR Refinement
Method	Details	Software
simulated annealing, molecular dynamics, energy minimization	Distance restraints: 1660 Dihedral angle restraints: 61	XwinNMR

NMR Ensemble Information
Conformer Selection Criteria	accept.inp (XPLOR), low energy and good Ramachandran behaviour.
Conformers Calculated Total Number	100
Conformers Submitted Total Number	29
Representative Model	1 (lowest energy)

Additional NMR Experimental Information
Details	The structure was determined using triple-resonance NMR spectroscopy.

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	XwinNMR	2.6	Bruker Biospin
2	processing	XwinNMR	2.6	Bruker Biospin
3	processing	NMRPipe	2.1	Delaglio, F.
4	data analysis	ANSIG	1.02	Helgstrand, M.
5	refinement	X-PLOR	3.851
6	data analysis	AQUA	3.2	Laskowski, R.A.
7	data analysis	TALOS	1999.019.15.47	Cornilescu, G.
8	data analysis	MOLMOL	2K.1	Koradi, R.

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.