Experiment: 2L94

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-1H NOESY	0.75 mM RNA (45-MER), 0.75 mM DB213, 20 uM DSS, 20 mM potassium chloride, 10 mM [U-2H] TRIS	90% H2O/10% D2O	20	7.0	ambient atm	283
2	2D 1H-1H NOESY	0.75 mM RNA (45-MER), 0.75 mM DB213, 20 uM DSS, 20 mM potassium chloride, 10 mM [U-2H] TRIS	100% D2O	20	7.0	ambient atm	308
3	2D 1H-1H TOCSY	0.75 mM RNA (45-MER), 0.75 mM DB213, 20 uM DSS, 20 mM potassium chloride, 10 mM [U-2H] TRIS	100% D2O	20	7.0	ambient atm	308
4	2D 1H-13C HSQC	1.5 mM RNA (45-MER), 1.5 mM DB213, 40 uM DSS, 40 mM potassium chloride, 20 mM [U-2H] TRIS	100% D2O	20	7.0	ambient atm	308
5	2D 1H-13C HSQC	1.5 mM RNA (45-MER), 1.5 mM DB213, 40 uM DSS, 40 mM potassium chloride, 20 mM [U-2H] TRIS, 4.5 mg Pf1 phage	100% D2O	20	7.0	ambient atm	308

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DMX	750
2	Varian	AVANCE	900

NMR Refinement
Method	Details	Software
torsion angle dynamics, molecular dynamics		HADDOCK

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	50
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	docking	HADDOCK	2.0	Alexandre Bonvin, Utrecht University
2	refinement	HADDOCK	2.0	Alexandre Bonvin, Utrecht University
3	structure solution	HADDOCK	2.0	Alexandre Bonvin, Utrecht University
4	refinement	Amber	9.0	Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, and Kollm
5	structure solution	Amber	9.0	Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, and Kollm
6	chemical shift assignment	Sparky		Goddard
7	data analysis	Sparky		Goddard
8	peak picking	Sparky		Goddard
9	data analysis	SYBYL	8.0	Tripos
10	geometry optimization	SYBYL	8.0	Tripos
11	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
12	collection	XwinNMR	3.5	Bruker Biospin
13	processing	XwinNMR	3.5	Bruker Biospin
14	collection	VnmrJ		Varian
15	data analysis	PALES		Markus Zweckstetter, Ad Bax
16	data analysis	PyMOL		DeLano Scientific

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.