Mass: 15152.861 Da / Num. of mol.: 1 / Source method: obtained synthetically
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Experimental details
-
Experiment
Experiment
Method: SOLUTION NMR
NMR experiment
Conditions-ID
Experiment-ID
Solution-ID
Type
1
1
1
2D 11echo NOESY
2
2
4
2D 13C Filtered/Edited NOESY
2
3
6
2D 13C Filtered/Edited NOESY
2
4
2
2D NOESY presat
2
5
4
2D (H)CCH-COSY, 3D (H)CCH-TOCSY
2
6
6
2D (H)CCHCOSY, 3D (H)CCH-TOCSY
2
7
4
2D 1H-13C HSQC
2
8
6
2D 1H-13C HSQC
2
9
7
2D 1H-13C HSQC
1
10
3
2DHNNOESY
1
11
5
2DHNNOESY
1
12
3
HNN-COSY
1
13
5
HNN-COSY
1
14
3
2D 1H-15N HSQC
1
15
5
2D 1H-15N HSQC
2
16
2
2D 1H-1H TOCSY
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Sample preparation
Details
Solution-ID
Contents
Solvent system
1
1 mM RNA (48-MER), 10 mM TRIS, 0.5 mM Magnesium Chloride, 90% H2O/10% D2O
90% H2O/10% D2O
2
1 mM RNA (48-MER), 10 mM TRIS, 0.5 mM Magnesium Chloride, 100% D2O
100% D2O
3
1 mM [U-98% 13C; U-98% 15N]-Ade,Uri RNA (48-MER), 10 mM TRIS, 0.5 mM Magnesium Chloride, 90% H2O/10% D2O
90% H2O/10% D2O
4
1 mM [U-98% 13C; U-98% 15N]-Ade,Uri RNA (48-MER), 10 mM TRIS, 0.5 mM Magnesium Chloride, 100% D2O
100% D2O
5
1 mM [U-98% 13C; U-98% 15N]-Cyt,Gua RNA (48-MER), 10 mM TRIS, 0.5 mM Magnesium Chloride, 90% H2O/10% D2O
90% H2O/10% D2O
6
1 mM [U-98% 13C; U-98% 15N]-Cyt,Gua RNA (48-MER), 10 mM TRIS, 0.5 mM Magnesium Chloride, 100% D2O
100% D2O
7
1 mM [U-98% 13C; U-98% 15N]-Ade,Uri,Cyt,Gua RNA (48-MER), 10 mM TRIS, 0.5 mM Magnesium Chloride, 90% H2O/10% D2O
90% H2O/10% D2O
Sample
Conc. (mg/ml)
Component
Isotopic labeling
Solution-ID
1mM
RNA (48-MER)-1
1
10mM
TRIS-2
1
0.5mM
Magnesium Chloride-3
1
1mM
RNA (48-MER)-4
2
10mM
TRIS-5
2
0.5mM
Magnesium Chloride-6
2
1mM
RNA (48-MER)-7
[U-98% 13C; U-98% 15N]-Ade,Uri
3
10mM
TRIS-8
3
0.5mM
Magnesium Chloride-9
3
1mM
RNA (48-MER)-10
[U-98% 13C; U-98% 15N]-Ade,Uri
4
10mM
TRIS-11
4
0.5mM
Magnesium Chloride-12
4
1mM
RNA (48-MER)-13
[U-98% 13C; U-98% 15N]-Cyt,Gua
5
10mM
TRIS-14
5
0.5mM
Magnesium Chloride-15
5
1mM
RNA (48-MER)-16
[U-98% 13C; U-98% 15N]-Cyt,Gua
6
10mM
TRIS-17
6
0.5mM
Magnesium Chloride-18
6
1mM
RNA (48-MER)-19
[U-98% 13C; U-98% 15N]-Ade,Uri,Cyt,Gua
7
10mM
TRIS-20
7
0.5mM
Magnesium Chloride-21
7
Sample conditions
Conditions-ID
Ionic strength
pH
Pressure (kPa)
Temperature (K)
1
10
6.3
ambient
283K
2
10
6.3
ambient
298K
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NMR measurement
NMR spectrometer
Type
Manufacturer
Model
Field strength (MHz)
Spectrometer-ID
Bruker Avance
Bruker
AVANCE
800
1
Bruker DRX
Bruker
DRX
600
2
Bruker DRX
Bruker
DRX
500
3
Bruker DRX
Bruker
DRX
500
4
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Processing
NMR software
Name
Developer
Classification
X-PLOR NIH
Schwieters, Kuszewski, TjandraandClore
structuresolution
X-PLOR NIH
Schwieters, Kuszewski, TjandraandClore
refinement
MOLMOL
Koradi, BilleterandWuthrich
dataanalysis
MOLMOL
Koradi, BilleterandWuthrich
structuresolution
NMRDraw
Delaglio, Grzesiek, Vuister, Zhu, PfeiferandBax
chemicalshiftcalculation
NMRDraw
Delaglio, Grzesiek, Vuister, Zhu, PfeiferandBax
dataanalysis
NMRDraw
Delaglio, Grzesiek, Vuister, Zhu, PfeiferandBax
peakpicking
Sparky
Goddard
chemicalshiftassignment
Sparky
Goddard
dataanalysis
Sparky
Goddard
peakpicking
XwinNMR
BrukerBiospin
chemicalshiftassignment
XwinNMR
BrukerBiospin
dataanalysis
XwinNMR
BrukerBiospin
processing
TopSpin
BrukerBiospin
chemicalshiftassignment
TopSpin
BrukerBiospin
dataanalysis
TopSpin
BrukerBiospin
processing
Refinement
Method: simulated annealing / Software ordinal: 1
NMR constraints
NOE constraints total: 1027 / NOE intraresidue total count: 380 / NOE long range total count: 287 / NOE medium range total count: 18 / NOE sequential total count: 342
NMR representative
Selection criteria: lowest energy
NMR ensemble
Conformer selection criteria: structures with the lowest energy Conformers calculated total number: 200 / Conformers submitted total number: 20
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