Experiment: 2LPJ

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1.9 mM [U-99% 13C; U-99% 15N] Major ampullate spidroin 1, 20 mM sodium phosphate, 300 mM sodium chloride, 0.03 % sodium azide, 5 % [U-100% 2H] D2O	95% H2O/5% D2O	0.35	7.2	ambient	298
2	3D CBCA(CO)NH	1.9 mM [U-99% 13C; U-99% 15N] Major ampullate spidroin 1, 20 mM sodium phosphate, 300 mM sodium chloride, 0.03 % sodium azide, 5 % [U-100% 2H] D2O	95% H2O/5% D2O	0.35	7.2	ambient	298
3	3D HNCA	1.9 mM [U-99% 13C; U-99% 15N] Major ampullate spidroin 1, 20 mM sodium phosphate, 300 mM sodium chloride, 0.03 % sodium azide, 5 % [U-100% 2H] D2O	95% H2O/5% D2O	0.35	7.2	ambient	298
4	3D 1H-15N NOESY	1.9 mM [U-99% 13C; U-99% 15N] Major ampullate spidroin 1, 20 mM sodium phosphate, 300 mM sodium chloride, 0.03 % sodium azide, 5 % [U-100% 2H] D2O	95% H2O/5% D2O	0.35	7.2	ambient	298
5	3D 1H-13C NOESY aliphatic	1.9 mM [U-99% 13C; U-99% 15N] Major ampullate spidroin 1, 20 mM sodium phosphate, 300 mM sodium chloride, 0.03 % sodium azide, 5 % [U-100% 2H] D2O	95% H2O/5% D2O	0.35	7.2	ambient	298
6	3D 1H-13C NOESY aromatic	1.9 mM [U-99% 13C; U-99% 15N] Major ampullate spidroin 1, 20 mM sodium phosphate, 300 mM sodium chloride, 0.03 % sodium azide, 5 % [U-100% 2H] D2O	95% H2O/5% D2O	0.35	7.2	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	600

NMR Refinement
Method	Details	Software
torsion angle dynamics, simulated annealing		CNS

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	80
Conformers Submitted Total Number	20
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CNS	1.2	Brunger, Adams, Clore, Gros, Nilges and Read
2	structure solution	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
3	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
4	collection	VnmrJ	2.1b	Varian
5	peak picking	UNIO	2.0.2	T. Herrmann, F. Fiorito, J. Volk
6	data analysis	UNIO	2.0.2	T. Herrmann, F. Fiorito, J. Volk
7	structure solution	UNIO	2.0.2	T. Herrmann, F. Fiorito, J. Volk
8	chemical shift assignment	CARA	1.9.0	R. Keller
9	refinement	CYANA	2.1	Guntert, Mumenthaler and Wuthrich

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.