Experiment: 6L7Z

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.6 mM [U-99% 15N] BTNL2, 20 mM sodium phosphate, 50 mM sodium chloride	93% H2O/7% D2O	90 mM	6.5	1 atm	298	Bruker AVANCE III 600
2	2D 1H-13C HSQC aliphatic	0.4 mM [U-99% 13C; U-99% 15N] BTNL2, 20 mM sodium phosphate, 50 mM sodium chloride	93% H2O/7% D2O	90 mM	6.5	1 atm	298	Bruker AVANCE III 600
3	3D CBCA(CO)NH	0.4 mM [U-99% 13C; U-99% 15N] BTNL2, 20 mM sodium phosphate, 50 mM sodium chloride	93% H2O/7% D2O	90 mM	6.5	1 atm	298	Bruker AVANCE III 600
4	3D HNCACB	0.4 mM [U-99% 13C; U-99% 15N] BTNL2, 20 mM sodium phosphate, 50 mM sodium chloride	93% H2O/7% D2O	90 mM	6.5	1 atm	298	Bruker AVANCE III 600
5	3D HNCO	0.4 mM [U-99% 13C; U-99% 15N] BTNL2, 20 mM sodium phosphate, 50 mM sodium chloride	93% H2O/7% D2O	90 mM	6.5	1 atm	298	Bruker AVANCE III 600
6	3D HCCH-TOCSY	0.4 mM [U-99% 13C; U-99% 15N] BTNL2, 20 mM sodium phosphate, 50 mM sodium chloride	93% H2O/7% D2O	90 mM	6.5	1 atm	298	Bruker AVANCE III 600
7	3D HBHA(CO)NH	0.4 mM [U-99% 13C; U-99% 15N] BTNL2, 20 mM sodium phosphate, 50 mM sodium chloride	93% H2O/7% D2O	90 mM	6.5	1 atm	298	Bruker AVANCE III 600
8	2D 1H-1H NOESY	0.6 mM [U-99% 15N] BTNL2, 20 mM sodium phosphate, 50 mM sodium chloride	93% H2O/7% D2O	90 mM	6.5	1 atm	298	Bruker AVANCE III 600
9	3D 1H-15N NOESY	0.6 mM [U-99% 15N] BTNL2, 20 mM sodium phosphate, 50 mM sodium chloride	93% H2O/7% D2O	90 mM	6.5	1 atm	298	Bruker AVANCE III 600
10	3D 1H-15N TOCSY	0.6 mM [U-99% 15N] BTNL2, 20 mM sodium phosphate, 50 mM sodium chloride	93% H2O/7% D2O	90 mM	6.5	1 atm	298	Bruker AVANCE III 600
11	3D 1H-13C NOESY	0.4 mM [U-99% 13C; U-99% 15N] BTNL2, 20 mM sodium phosphate, 50 mM sodium chloride	93% H2O/7% D2O	90 mM	6.5	1 atm	298	Bruker AVANCE III 600
12	3D HN(CA)CO	0.4 mM [U-99% 13C; U-99% 15N] BTNL2, 20 mM sodium phosphate, 50 mM sodium chloride	93% H2O/7% D2O	90 mM	6.5	1 atm	298	Bruker AVANCE III 600

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

NMR Refinement
Method	Details	Software
simulated annealing		PONDEROSA-C/S

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
2	data analysis	NMRFAM-SPARKY		Lee W, Tonelli M, Markley JL
3	structure calculation	PONDEROSA-C/S		Lee W, Petit CM, Cornilescu G, Stark JL, Markley JL
4	refinement	PONDEROSA-C/S		Lee W, Petit CM, Cornilescu G, Stark JL, Markley JL
5	refinement	PyMOL		The PyMOL Molecular Graphics System, Version 2.0 Schrodinger, LLC.
6	refinement	NMRFAM-SPARKY		Lee W, Tonelli M, Markley JL
7	refinement	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore

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.