1YS5

Solution structure of the antigenic domain of GNA1870 of Neisseria meningitidis

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D NOESY	4mM GNA1870; 20mM phosphate buffer	90% H2O/10% D2O	20mM phosphate buffer	7	ambient	298
2	2D TOCSY	4mM GNA1870; 20mM phosphate buffer	90% H2O/10% D2O	20mM phosphate buffer	7	ambient	298
3	HNHA	1mM GNA1870 15N labelled; 20mM phosphate buffer;	90% H2O/10% D2O	20mM phosphate buffer	7	ambient	298
4	3D_15N-separated_NOESY	1mM GNA1870 15N labelled; 20mM phosphate buffer;	90% H2O/10% D2O	20mM phosphate buffer	7	ambient	298
5	CBCANH	2mM GNA1870 15N and 13C labelled; 20mM phosphate buffer;	90% H2O/10% D2O	20mM phosphate buffer	7	ambient	298
6	CBCACONH	2mM GNA1870 15N and 13C labelled; 20mM phosphate buffer;	90% H2O/10% D2O	20mM phosphate buffer	7	ambient	298
7	HNCO	2mM GNA1870 15N and 13C labelled; 20mM phosphate buffer;	90% H2O/10% D2O	20mM phosphate buffer	7	ambient	298
8	HNCACO	2mM GNA1870 15N and 13C labelled; 20mM phosphate buffer;	90% H2O/10% D2O	20mM phosphate buffer	7	ambient	298
9	CCH-TOCSY	2mM GNA1870 15N and 13C labelled; 20mM phosphate buffer;	90% H2O/10% D2O	20mM phosphate buffer	7	ambient	298
10	3D_13C-separated_NOESY	2mM GNA1870 15N and 13C labelled; 20mM phosphate buffer;	90% H2O/10% D2O	20mM phosphate buffer	7	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	800

NMR Refinement
Method	Details	Software
torsion angle dynamics, simulated annealing	the structures were based on a total of 2242 meaningful distance constraints, 149 dihedral angle restraints.	XwinNMR

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	400
Conformers Submitted Total Number	30
Representative Model	12 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	XwinNMR
2	data analysis	CARA	1.2	The Computer Aided Resonance Assignment Tutorial by Rochus Keller, first edition 2004
3	structure solution	DYANA	1.5	G ntert et al, 1997
4	structure solution	CANDID	2	Herrmann et al, 2002
5	refinement	Amber	5.0	Pearlman et al, 1987
6	data analysis	PROCHECK-NMR and AQUA		Laskowski et al, 1996

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), 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.