Experiment: 2I2Y

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	HNCA	1mM SRp20 13C-15N labelled + 1 mM CAUC natural abundance in 50 mM sodium dihydrogenophosphate, pH 6.4, 1mM DTT;	10% D2O,90% H2O or 100% D2O		6.4	ambient	315
2	CBCA(CO)NH	1mM SRp20 13C-15N labelled + 1 mM CAUC natural abundance in 50 mM sodium dihydrogenophosphate, pH 6.4, 1mM DTT;	10% D2O,90% H2O or 100% D2O		6.4	ambient	315
3	3D_13C-separated_NOESY	1mM SRp20 13C-15N labelled + 1 mM CAUC natural abundance in 50 mM sodium dihydrogenophosphate, pH 6.4, 1mM DTT;	10% D2O,90% H2O or 100% D2O		6.4	ambient	315
4	3D_15N-separated_NOESY	1mM SRp20 15N labelled + 1 mM CAUC natural abundance in 1mM SRp20 15N labelled in 50 mM sodium dihydrogenophosphate, pH 6.4, 1mM DTT	10% D2O, 90% H2O or 100% D2O		6.4	ambient	315
5	HCCH TOCSY	1mM SRp20 13C-15N labelled + 1 mM CAUC natural abundance in 50 mM sodium dihydrogenophosphate, pH 6.4, 1mM DTT;	10% D2O,90% H2O or 100% D2O		6.4	ambient	315
6	2D NOESY	1mM SRp20 15N labelled + 1 mM CAUC natural abundance in 1mM SRp20 15N labelled in 50 mM sodium dihydrogenophosphate, pH 6.4, 1mM DTT	10% D2O, 90% H2O or 100% D2O		6.4	ambient	315
7	2D TOCSY	1mM SRp20 15N labelled + 1 mM CAUC natural abundance in 1mM SRp20 15N labelled in 50 mM sodium dihydrogenophosphate, pH 6.4, 1mM DTT	10% D2O, 90% H2O or 100% D2O		6.4	ambient	315
8	3D flitered [1H,13C,1H] NOESY	1mM SRp20 15N labelled + 1 mM CAUC with 13C labelled riboses and natural abundance bases in 50 mM sodium dihydrogenophosphate, pH 6.4, 1mM DTT;	10% D2O, 90% H2O or 100% D2O		6.4	ambient	315
9	2D filtered/edited NOESY	1mM SRp20 13C-15N labelled + 1 mM CAUC natural abundance in 50 mM sodium dihydrogenophosphate, pH 6.4, 1mM DTT;	10% D2O,90% H2O or 100% D2O		6.4	ambient	315
10		1mM SRp20 13C-15N labelled + 1 mM CAUC natural abundance in 50 mM sodium dihydrogenophosphate, pH 6.4, 1mM DTT;	10% D2O,90% H2O or 100% D2O		6.4	ambient	315

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	900
2	Bruker	DRX	500
3	Bruker	DRX	600

NMR Refinement
Method	Details	Software
AMBER 7		DIANA

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations
Conformers Calculated Total Number	50
Conformers Submitted Total Number	28

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	DIANA
2	data analysis	Sparky
3	refinement	Amber 7		Case and Cornell

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.