Experiment: 2L80

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1mM [U-15N] entity; 20mM sodium phosphate; 50mM sodium chloride; 90% H2O/10% D2O	90% H2O/10% D2O		6.5	ambient	298
2	3D HNCACB	1mM [U-100% 13C; U-100% 15N] entity; 20mM sodium phosphate; 50mM sodium chloride; 90% H2O/10% D2O	90% H2O/10% D2O		6.5	ambient	298
3	3D CBCA(CO)NH	1mM [U-100% 13C; U-100% 15N] entity; 20mM sodium phosphate; 50mM sodium chloride; 90% H2O/10% D2O	90% H2O/10% D2O		6.5	ambient	298
4	3D HNHA	1mM [U-15N] entity; 20mM sodium phosphate; 50mM sodium chloride; 90% H2O/10% D2O	90% H2O/10% D2O		6.5	ambient	298
5	3D HNCO	1mM [U-100% 13C; U-100% 15N] entity; 20mM sodium phosphate; 50mM sodium chloride; 90% H2O/10% D2O	90% H2O/10% D2O		6.5	ambient	298
6	3D C(CO)NH	1mM [U-100% 13C; U-100% 15N] entity; 20mM sodium phosphate; 50mM sodium chloride; 90% H2O/10% D2O	90% H2O/10% D2O		6.5	ambient	298
7	3D HCCH-TOCSY	1mM [U-100% 13C; U-100% 15N] entity; 20mM sodium phosphate; 50mM sodium chloride; 90% H2O/10% D2O	90% H2O/10% D2O		6.5	ambient	298
8	3D 1H-15N NOESY	1mM [U-15N] entity; 20mM sodium phosphate; 50mM sodium chloride; 90% H2O/10% D2O	90% H2O/10% D2O		6.5	ambient	298
9	3D 1H-13C NOESY	1mM [U-100% 13C; U-100% 15N] entity; 20mM sodium phosphate; 50mM sodium chloride; 90% H2O/10% D2O	90% H2O/10% D2O		6.5	ambient	298

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

NMR Refinement
Method	Details	Software
torsion angle dynamics		ARIA

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	200
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	ARIA		Linge, O'Donoghue and Nilges
2	refinement	ARIA		Linge, O'Donoghue and Nilges
3	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
4	data analysis	TALOS		Cornilescu, Delaglio and Bax
5	chemical shift assignment	Sparky		Goddard
6	peak picking	Sparky		Goddard
7	data analysis	ProcheckNMR		Laskowski and MacArthur

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.