Experiment: 2LM2

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D 1H-15N NOESY	0.25 mM [U-100% 13C; U-100% 15N] protein, 5 mM sodium acetate, 1.5 % LDAO, 0.1 mM DSS, 5 % [U-100% 2H] D2O, 10 mM sodium chloride, 20 mM beta-mercaptoethanol	95% H2O/5% D2O		4.65	ambient	318
2	3D 1H-15N NOESY	0.25 mM [U-100% 13C; U-100% 15N] protein, 5 mM sodium acetate, 1.5 % LDAO, 0.1 mM DSS, 5 % [U-100% 2H] D2O, 10 mM sodium chloride, 20 mM beta-mercaptoethanol	95% H2O/5% D2O		4.65	ambient	318
3	3D 1H-13C NOESY	0.25 mM [U-100% 13C; U-100% 15N] protein, 5 mM sodium acetate, 1.5 % LDAO, 0.1 mM DSS, 5 % [U-100% 2H] D2O, 10 mM sodium chloride, 20 mM beta-mercaptoethanol	95% H2O/5% D2O		4.65	ambient	318
4	3D HNCA	0.25 mM [U-100% 13C; U-100% 15N] protein, 5 mM sodium acetate, 1.5 % LDAO, 0.1 mM DSS, 5 % [U-100% 2H] D2O, 10 mM sodium chloride, 20 mM beta-mercaptoethanol	95% H2O/5% D2O		4.65	ambient	318
5	3D HN(CO)CA	0.25 mM [U-100% 13C; U-100% 15N] protein, 5 mM sodium acetate, 1.5 % LDAO, 0.1 mM DSS, 5 % [U-100% 2H] D2O, 10 mM sodium chloride, 20 mM beta-mercaptoethanol	95% H2O/5% D2O		4.65	ambient	318
6	3D HNCO	0.25 mM [U-100% 13C; U-100% 15N] protein, 5 mM sodium acetate, 1.5 % LDAO, 0.1 mM DSS, 5 % [U-100% 2H] D2O, 10 mM sodium chloride, 20 mM beta-mercaptoethanol	95% H2O/5% D2O		4.65	ambient	318
7	2D 1H-15N HSQC	0.25 mM [U-100% 13C; U-100% 15N] protein, 5 mM sodium acetate, 1.5 % LDAO, 0.1 mM DSS, 5 % [U-100% 2H] D2O, 10 mM sodium chloride, 20 mM beta-mercaptoethanol	95% H2O/5% D2O		4.65	ambient	318
8	2D 1H-13C HSQC	0.25 mM [U-100% 13C; U-100% 15N] protein, 5 mM sodium acetate, 1.5 % LDAO, 0.1 mM DSS, 5 % [U-100% 2H] D2O, 10 mM sodium chloride, 20 mM beta-mercaptoethanol	95% H2O/5% D2O		4.65	ambient	318

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	600
2	Bruker	AVANCE	700
3	Bruker	AVANCE	800
4	Bruker	AVANCE	900

NMR Refinement
Method	Details	Software
simulated annealing		CYANA

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

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	CYANA	3.0	Guntert, Mumenthaler and Wuthrich
2	refinement	CYANA	3.0	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.