structures with the lowest energy, no restraint violation, consistent with residual dipolar couplings
Representative
Model #1
lowest energy
-
Components
#1: RNA chain
HumanU85C/D-H/ACAscaRNA
Mass: 5788.491 Da / Num. of mol.: 1 / Fragment: U85 5' terminal hairpin loop / Source method: obtained synthetically Details: RNA is synthesized using in vitro transcription with T7 RNA polymerase and a partially double-stranded DNA template
-
Experimental details
-
Experiment
Experiment
Method: SOLUTION NMR
NMR experiment
Conditions-ID
Experiment-ID
Solution-ID
Type
1
1
1
2D NOESY (11echo and WATERGATE)
2
2
1
2D NOESY, 2D TOCSY, Natural abundance 2D 13C HSQC
1
3
2
2D 15N-HMQC, 2D 15N-CPMG-NOESY, 2D JNN-HNN-COSY
2
4
2
2D 13C-HSQC, 2D (H)CCH-COCSY, 3D (H)CCH-TOCSY, 3D NOESY-HMQC, 2D 31P spin echo difference (H)CCH/HSQC/HMQC, 2D CT-CE-HSQC
1 mM 13C, 15N G-only labeled RNA, 10 mM sodium phosphate buffer, pH 6.3, 100 mM KCl, 50 uM EDTA, 0.2% sodium azide; 95% H2O, 5% D2O or 100% D2O
95% H2O, 5% D2Oor100% D2O
Sample conditions
Conditions-ID
Ionic strength
pH
Pressure (kPa)
Temperature (K)
1
100mMKCl
6.3
ambient
283K
2
100mMKCl
6.3
ambient
293K
-
NMR measurement
NMR spectrometer
Type
Manufacturer
Model
Field strength (MHz)
Spectrometer-ID
Bruker DRX
Bruker
DRX
500
1
Bruker DRX
Bruker
DRX
600
2
Bruker AVANCE
Bruker
AVANCE
800
3
-
Processing
NMR software
Name
Version
Developer
Classification
XwinNMR
2.6
Bruker
collection
XwinNMR
2.6
Bruker
processing
AURELIA
3.108
Brunger
dataanalysis
X-PLOR
3.851
NIH
structuresolution
X-PLOR
3.851
NIH
refinement
Refinement
Method: simulated annealing / Software ordinal: 1 Details: Structures are based on 404 NOE-derived distance contraints, 70 dihedral angle restraints, and 18 distance restraints from hydrogen bonds
NMR representative
Selection criteria: lowest energy
NMR ensemble
Conformer selection criteria: structures with the lowest energy, no restraint violation, consistent with residual dipolar couplings Conformers calculated total number: 200 / Conformers submitted total number: 20
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