Experiment: 2LX4

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-1H TOCSY	2 mM a2N(1-17), 50 % [U-99% 2H] TFE, 25 mM sodium phosphate, 300 mM sodium chloride	trifluoroethanol/water		6.5	ambient	298
2	2D 1H-1H NOESY	2 mM a2N(1-17), 50 % [U-99% 2H] TFE, 25 mM sodium phosphate, 300 mM sodium chloride	trifluoroethanol/water		6.5	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	600

NMR Refinement
Method	Details	Software
simulated annealing		TopSpin

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	20
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	TopSpin	2.1	Bruker Biospin
2	processing	TopSpin	2.1	Bruker Biospin
3	chemical shift assignment	Sparky		Goddard
4	chemical shift calculation	Sparky		Goddard
5	peak picking	Sparky		Goddard
6	data analysis	Sparky		Goddard
7	geometry optimization	TALOS		Cornilescu, Delaglio and Bax
8	structure solution	CYANA		Guntert, Mumenthaler and Wuthrich
9	refinement	CYANA		Guntert, Mumenthaler and Wuthrich

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 R01GM157729.