Experiment: 2L6I

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-1H NOESY	0.8-2 mM SL2, 0.8-2 mM [U-13C; U-15N]-Ura SL2, 10 mM potassium phosphate, 0.1 mM DSS, 90%H2O/10%D2O	90% H2O/10% D2O	0	6.0	ambient	283
2	2D 1H-1H TOCSY	0.8-2 mM SL2, 0.8-2 mM [U-13C; U-15N]-Ura SL2, 10 mM potassium phosphate, 0.1 mM DSS, 90%H2O/10%D2O	90% H2O/10% D2O	0	6.0	ambient	283
3	2D 1H-13C HSQC	0.8-2 mM SL2, 0.8-2 mM [U-13C; U-15N]-Ura SL2, 10 mM potassium phosphate, 0.1 mM DSS, 90%H2O/10%D2O	90% H2O/10% D2O	0	6.0	ambient	283
4	3D HCCH-TOCSY	0.8-2 mM SL2, 0.8-2 mM [U-13C; U-15N]-Ura SL2, 10 mM potassium phosphate, 0.1 mM DSS, 90%H2O/10%D2O	90% H2O/10% D2O	0	6.0	ambient	283
5	2D HNCCCH	0.8-2 mM SL2, 0.8-2 mM [U-13C; U-15N]-Ura SL2, 10 mM potassium phosphate, 0.1 mM DSS, 90%H2O/10%D2O	90% H2O/10% D2O	0	6.0	ambient	283
6	2D H(CCN)H-TOCSY	0.8-2 mM SL2, 0.8-2 mM [U-13C; U-15N]-Ura SL2, 10 mM potassium phosphate, 0.1 mM DSS, 90%H2O/10%D2O	90% H2O/10% D2O	0	6.0	ambient	283
7	2D HCN-HMQC	0.8-2 mM SL2, 0.8-2 mM [U-13C; U-15N]-Ura SL2, 10 mM potassium phosphate, 0.1 mM DSS, 90%H2O/10%D2O	90% H2O/10% D2O	0	6.0	ambient	283
8	2D HCN-TROSY	0.8-2 mM SL2, 0.8-2 mM [U-13C; U-15N]-Ura SL2, 10 mM potassium phosphate, 0.1 mM DSS, 90%H2O/10%D2O	90% H2O/10% D2O	0	6.0	ambient	283
9	2D HCNCH	0.8-2 mM SL2, 0.8-2 mM [U-13C; U-15N]-Ura SL2, 10 mM potassium phosphate, 0.1 mM DSS, 90%H2O/10%D2O	90% H2O/10% D2O	0	6.0	ambient	283
1	2D 1H-1H NOESY	0.8-2 mM SL2, 0.8-2 mM [U-13C; U-15N]-Ura SL2, 10 mM potassium phosphate, 0.1 mM DSS, 100%D2O	100% D2O	0	6.0	ambient	298
2	2D 1H-1H TOCSY	0.8-2 mM SL2, 0.8-2 mM [U-13C; U-15N]-Ura SL2, 10 mM potassium phosphate, 0.1 mM DSS, 100%D2O	100% D2O	0	6.0	ambient	298
3	2D 1H-13C HSQC	0.8-2 mM SL2, 0.8-2 mM [U-13C; U-15N]-Ura SL2, 10 mM potassium phosphate, 0.1 mM DSS, 100%D2O	100% D2O	0	6.0	ambient	298
4	3D HCCH-TOCSY	0.8-2 mM SL2, 0.8-2 mM [U-13C; U-15N]-Ura SL2, 10 mM potassium phosphate, 0.1 mM DSS, 100%D2O	100% D2O	0	6.0	ambient	298
5	2D HNCCCH	0.8-2 mM SL2, 0.8-2 mM [U-13C; U-15N]-Ura SL2, 10 mM potassium phosphate, 0.1 mM DSS, 100%D2O	100% D2O	0	6.0	ambient	298
6	2D H(CCN)H-TOCSY	0.8-2 mM SL2, 0.8-2 mM [U-13C; U-15N]-Ura SL2, 10 mM potassium phosphate, 0.1 mM DSS, 100%D2O	100% D2O	0	6.0	ambient	298
7	2D HCN-HMQC	0.8-2 mM SL2, 0.8-2 mM [U-13C; U-15N]-Ura SL2, 10 mM potassium phosphate, 0.1 mM DSS, 100%D2O	100% D2O	0	6.0	ambient	298
8	2D HCN-TROSY	0.8-2 mM SL2, 0.8-2 mM [U-13C; U-15N]-Ura SL2, 10 mM potassium phosphate, 0.1 mM DSS, 100%D2O	100% D2O	0	6.0	ambient	298
9	2D HCNCH	0.8-2 mM SL2, 0.8-2 mM [U-13C; U-15N]-Ura SL2, 10 mM potassium phosphate, 0.1 mM DSS, 100%D2O	100% D2O	0	6.0	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	500
2	Varian	INOVA	600

NMR Refinement
Method	Details	Software
DGSA-distance geometry simulated annealing, molecular dynamics		X-PLOR_NIH

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	27
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	X-PLOR_NIH		Schwieters, Kuszewski, Tjandra and Clore
2	chemical shift assignment	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
3	peak picking	NMRView		Johnson, One Moon Scientific
4	chemical shift assignment	NMRView		Johnson, One Moon Scientific
5	chemical shift assignment	SPARKY		Goddard
6	peak picking	SPARKY		Goddard
7	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax

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.