2PCW

Solution Structure of an rRNA Substrate Bound to the Pseudouridylation Pocket of a Box H/ACA snoRNA

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D NOESY	Unlabeled	90% H2O/10% D2O	5 mM cacodylate, 1mM MgCl2, 50 mM NaCl, 0.1 mM EDTA.	6.5	ambient	283
2	2D NOESY	Unlabeled	90% H2O/10% D2O	5 mM cacodylate, 1mM MgCl2, 50 mM NaCl, 0.1 mM EDTA	6.5	ambient	303
3	DQF-COSY	Unlabeled	90% H2O/10% D2O	5 mM cacodylate, 1mM MgCl2, 50 mM NaCl, 0.1 mM EDTA	6.5	ambient	303
4	15N-HSQC	Uniform labeling with 15N: U-15N Uniform labeling with 13C: U-13C	90% H2O/10% D2O	5 mM cacodylate, 1mM MgCl2, 50 mM NaCl, 0.1 mM EDTA.	6.5	ambient	283
5	13C-HSQC	Uniform labeling with 15N: U-15N Uniform labeling with 13C: U-13C	90% H2O/10% D2O	5 mM cacodylate, 1mM MgCl2, 50 mM NaCl, 0.1 mM EDTA	6.5	ambient	303
6	15N-NOESYHSQC	Uniform labeling with 15N: U-15N Uniform labeling with 13C: U-13C	90% H2O/10% D2O	5 mM cacodylate, 1mM MgCl2, 50 mM NaCl, 0.1 mM EDTA.	6.5	ambient	283
7	13C-NOESYHSQC	Uniform labeling with 15N: U-15N Uniform labeling with 13C: U-13C	90% H2O/10% D2O	5 mM cacodylate, 1mM MgCl2, 50 mM NaCl, 0.1 mM EDTA	6.5	ambient	303
8	HCCH/COSY/RELAY/TOCSY	Uniform labeling with 15N: U-15N Uniform labeling with 13C: U-13C	90% H2O/10% D2O	5 mM cacodylate, 1mM MgCl2, 50 mM NaCl, 0.1 mM EDTA	6.5	ambient	303
9	31P-HETCOR	Unlabeled	90% H2O/10% D2O	5 mM cacodylate, 1mM MgCl2, 50 mM NaCl, 0.1 mM EDTA	6.5	ambient	303

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	500
2	Varian	UNITYPLUS	600
3	Varian	INOVA	800

NMR Refinement
Method	Details	Software
torsion angle dynamics molecular dynamics	Described in the primary citation	NMRPipe

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	50
Conformers Submitted Total Number	17
Representative Model	1 (closest to the average)

Additional NMR Experimental Information
Details	See paper for more details

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	NMRPipe
2	data analysis	Sparky
3	refinement	CNS	1.1	BRUNGER

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.