Experiment: 2KNG

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.8mM [U-13C; U-15N] Lsr2C-1	90% H2O/10% D2O	100	6	ambient	298
2	3D HNCACB	0.8mM [U-13C; U-15N] Lsr2C-1	90% H2O/10% D2O	100	6	ambient	298
3	3D CBCA(CO)NH	0.8mM [U-13C; U-15N] Lsr2C-1	90% H2O/10% D2O	100	6	ambient	298
4	3D HBHA(CO)NH	0.8mM [U-13C; U-15N] Lsr2C-1	90% H2O/10% D2O	100	6	ambient	298
5	3D HCCH-COSY	0.8mM [U-13C; U-15N] Lsr2C-1	90% H2O/10% D2O	100	6	ambient	298
6	3D 1H-15N NOESY	0.8mM [U-13C; U-15N] Lsr2C-1	90% H2O/10% D2O	100	6	ambient	298
7	3D 1H-13C NOESY	0.8mM [U-13C; U-15N] Lsr2C-1	90% H2O/10% D2O	100	6	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	500

NMR Refinement
Method	Details	Software
simulated annealing		Amber

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	Amber	9	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer, Bax
2	processing	Amber	9	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer, Bax
3	chemical shift assignment	Amber	9	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer, Bax
4	data analysis	Amber	9	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer, Bax
5	processing	Amber	9	Johnson, One Moon Scientific
6	chemical shift assignment	Amber	9	Johnson, One Moon Scientific
7	data analysis	Amber	9	Johnson, One Moon Scientific
8	processing	Amber	9	Duggan, Legge, Dyson, Wright
9	chemical shift assignment	Amber	9	Duggan, Legge, Dyson, Wright
10	data analysis	Amber	9	Duggan, Legge, Dyson, Wright
11	processing	Amber	9	Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, Kollm
12	chemical shift assignment	Amber	9	Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, Kollm
13	data analysis	Amber	9	Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, Kollm

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.