NMR solution structure of the d3'-hairpin of the group II intron Sc.ai5gamma including EBS1 bound to IBS1
Polymer type: polyribonucleotide
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 63.7 % (367 of 576) | 87.9 % (276 of 314) | 32.2 % (78 of 242) | 65.0 % (13 of 20) |
Suger, PO4 | 52.5 % (208 of 396) | 83.3 % (180 of 216) | 15.6 % (28 of 180) | |
Nucleobase | 88.3 % (159 of 180) | 98.0 % (96 of 98) | 80.6 % (50 of 62) | 65.0 % (13 of 20) |
Aromatic | 87.2 % (143 of 164) | 97.6 % (80 of 82) | 80.6 % (50 of 62) | 65.0 % (13 of 20) |
1. RNA (29-MER)
GGAGUAUGUA UUGGCACUGA GCAUACUCC2. RNA (7-MER)
CAGUGUCSolvent system 100% D2O, Pressure 1 atm, Temperature 298 K
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | RNA (29-MER) | natural abundance | 0.5 ~ 0.9 mM | |
2 | RNA_(7-MER) | natural abundance | 0.5 ~ 0.9 mM | |
3 | potassium chloride | natural abundance | 110 mM | |
4 | EDTA | natural abundance | 10 uM | |
5 | D2O | natural abundance | 100 % |
Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | RNA (29-MER) | natural abundance | 0.5 ~ 0.9 mM | |
7 | RNA_(7-MER) | natural abundance | 0.5 ~ 0.9 mM | |
8 | potassium chloride | natural abundance | 110 mM | |
9 | EDTA | natural abundance | 10 uM | |
10 | D2O | natural abundance | 10 % | |
11 | H2O | natural abundance | 90 % |
Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
12 | RNA (29-MER) | [U-100% 13C; U-100% 15N] | 0.5 mM | |
13 | RNA_(7-MER) | natural abundance | 0.5 mM | |
14 | potassium chloride | natural abundance | 110 mM | |
15 | EDTA | natural abundance | 10 uM | |
16 | D2O | natural abundance | 100 % |
Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
17 | RNA (29-MER) | [U-100% 13C; U-100% 15N] | 0.5 mM | |
18 | RNA_(7-MER) | natural abundance | 0.5 mM | |
19 | potassium chloride | natural abundance | 110 mM | |
20 | EDTA | natural abundance | 10 uM | |
21 | D2O | natural abundance | 10 % | |
22 | H2O | natural abundance | 90 % |
Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
23 | RNA (29-MER) | [3',4',5',5'',5-100% 2H] | 0.6 mM | |
24 | RNA_(7-MER) | natural abundance | 0.6 mM | |
25 | potassium chloride | natural abundance | 110 mM | |
26 | EDTA | natural abundance | 10 uM | |
27 | D2O | natural abundance | 100 % |
Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
28 | RNA (29-MER) | [U-100% 13C; U-100% 15N] | 0.5 mM | |
29 | RNA_(7-MER) | natural abundance | 0.5 mM | |
30 | potassium chloride | natural abundance | 110 mM | |
31 | EDTA | natural abundance | 10 uM | |
32 | Pf1 phage | natural abundance | 25.6 mg/mL | |
33 | D2O | natural abundance | 10 % | |
34 | H2O | natural abundance | 90 % |
Bruker Avance - 700 MHz CRYO TXI z-axis pulsed field gradient, inverse triple-resonance probehead
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | RNA (29-MER) | natural abundance | 0.5 ~ 0.9 mM | |
2 | RNA_(7-MER) | natural abundance | 0.5 ~ 0.9 mM | |
3 | potassium chloride | natural abundance | 110 mM | |
4 | EDTA | natural abundance | 10 uM | |
5 | D2O | natural abundance | 100 % |
Bruker Avance - 600 MHz CRYO TCI z-axis gradient, inverse triple-resonance probehead
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | RNA (29-MER) | natural abundance | 0.5 ~ 0.9 mM | |
2 | RNA_(7-MER) | natural abundance | 0.5 ~ 0.9 mM | |
3 | potassium chloride | natural abundance | 110 mM | |
4 | EDTA | natural abundance | 10 uM | |
5 | D2O | natural abundance | 100 % |
Bruker Avance - 700 MHz CRYO TXI z-axis pulsed field gradient, inverse triple-resonance probehead
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | RNA (29-MER) | natural abundance | 0.5 ~ 0.9 mM | |
2 | RNA_(7-MER) | natural abundance | 0.5 ~ 0.9 mM | |
3 | potassium chloride | natural abundance | 110 mM | |
4 | EDTA | natural abundance | 10 uM | |
5 | D2O | natural abundance | 100 % |
Bruker Avance - 700 MHz CRYO TXI z-axis pulsed field gradient, inverse triple-resonance probehead
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
23 | RNA (29-MER) | [3',4',5',5'',5-100% 2H] | 0.6 mM | |
24 | RNA_(7-MER) | natural abundance | 0.6 mM | |
25 | potassium chloride | natural abundance | 110 mM | |
26 | EDTA | natural abundance | 10 uM | |
27 | D2O | natural abundance | 100 % |
Bruker Avance - 700 MHz CRYO TXI z-axis pulsed field gradient, inverse triple-resonance probehead
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
17 | RNA (29-MER) | [U-100% 13C; U-100% 15N] | 0.5 mM | |
18 | RNA_(7-MER) | natural abundance | 0.5 mM | |
19 | potassium chloride | natural abundance | 110 mM | |
20 | EDTA | natural abundance | 10 uM | |
21 | D2O | natural abundance | 10 % | |
22 | H2O | natural abundance | 90 % |
Bruker Avance - 700 MHz CRYO TXI z-axis pulsed field gradient, inverse triple-resonance probehead
State anisotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
28 | RNA (29-MER) | [U-100% 13C; U-100% 15N] | 0.5 mM | |
29 | RNA_(7-MER) | natural abundance | 0.5 mM | |
30 | potassium chloride | natural abundance | 110 mM | |
31 | EDTA | natural abundance | 10 uM | |
32 | Pf1 phage | natural abundance | 25.6 mg/mL | |
33 | D2O | natural abundance | 10 % | |
34 | H2O | natural abundance | 90 % |
Bruker Avance - 700 MHz CRYO TXI z-axis pulsed field gradient, inverse triple-resonance probehead
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 278 K, pH 6.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
17 | RNA (29-MER) | [U-100% 13C; U-100% 15N] | 0.5 mM | |
18 | RNA_(7-MER) | natural abundance | 0.5 mM | |
19 | potassium chloride | natural abundance | 110 mM | |
20 | EDTA | natural abundance | 10 uM | |
21 | D2O | natural abundance | 10 % | |
22 | H2O | natural abundance | 90 % |
Bruker Avance - 700 MHz CRYO TXI z-axis pulsed field gradient, inverse triple-resonance probehead
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
17 | RNA (29-MER) | [U-100% 13C; U-100% 15N] | 0.5 mM | |
18 | RNA_(7-MER) | natural abundance | 0.5 mM | |
19 | potassium chloride | natural abundance | 110 mM | |
20 | EDTA | natural abundance | 10 uM | |
21 | D2O | natural abundance | 10 % | |
22 | H2O | natural abundance | 90 % |
Bruker Avance - 700 MHz CRYO TXI z-axis pulsed field gradient, inverse triple-resonance probehead
State anisotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
28 | RNA (29-MER) | [U-100% 13C; U-100% 15N] | 0.5 mM | |
29 | RNA_(7-MER) | natural abundance | 0.5 mM | |
30 | potassium chloride | natural abundance | 110 mM | |
31 | EDTA | natural abundance | 10 uM | |
32 | Pf1 phage | natural abundance | 25.6 mg/mL | |
33 | D2O | natural abundance | 10 % | |
34 | H2O | natural abundance | 90 % |
Bruker Avance - 700 MHz CRYO TXI z-axis pulsed field gradient, inverse triple-resonance probehead
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
12 | RNA (29-MER) | [U-100% 13C; U-100% 15N] | 0.5 mM | |
13 | RNA_(7-MER) | natural abundance | 0.5 mM | |
14 | potassium chloride | natural abundance | 110 mM | |
15 | EDTA | natural abundance | 10 uM | |
16 | D2O | natural abundance | 100 % |
Bruker Avance - 700 MHz CRYO TXI z-axis pulsed field gradient, inverse triple-resonance probehead
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
12 | RNA (29-MER) | [U-100% 13C; U-100% 15N] | 0.5 mM | |
13 | RNA_(7-MER) | natural abundance | 0.5 mM | |
14 | potassium chloride | natural abundance | 110 mM | |
15 | EDTA | natural abundance | 10 uM | |
16 | D2O | natural abundance | 100 % |
Bruker Avance - 700 MHz CRYO TXI z-axis pulsed field gradient, inverse triple-resonance probehead
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 278 K, pH 6.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | RNA (29-MER) | natural abundance | 0.5 ~ 0.9 mM | |
7 | RNA_(7-MER) | natural abundance | 0.5 ~ 0.9 mM | |
8 | potassium chloride | natural abundance | 110 mM | |
9 | EDTA | natural abundance | 10 uM | |
10 | D2O | natural abundance | 10 % | |
11 | H2O | natural abundance | 90 % |
Bruker Avance - 600 MHz CRYO TCI z-axis gradient, inverse triple-resonance probehead
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 278 K, pH 6.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | RNA (29-MER) | natural abundance | 0.5 ~ 0.9 mM | |
7 | RNA_(7-MER) | natural abundance | 0.5 ~ 0.9 mM | |
8 | potassium chloride | natural abundance | 110 mM | |
9 | EDTA | natural abundance | 10 uM | |
10 | D2O | natural abundance | 10 % | |
11 | H2O | natural abundance | 90 % |
Bruker Avance - 700 MHz CRYO TXI z-axis pulsed field gradient, inverse triple-resonance probehead
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | RNA (29-MER) | natural abundance | 0.5 ~ 0.9 mM | |
7 | RNA_(7-MER) | natural abundance | 0.5 ~ 0.9 mM | |
8 | potassium chloride | natural abundance | 110 mM | |
9 | EDTA | natural abundance | 10 uM | |
10 | D2O | natural abundance | 10 % | |
11 | H2O | natural abundance | 90 % |
Bruker Avance - 700 MHz CRYO TXI z-axis pulsed field gradient, inverse triple-resonance probehead
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 278 K, pH 6.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
17 | RNA (29-MER) | [U-100% 13C; U-100% 15N] | 0.5 mM | |
18 | RNA_(7-MER) | natural abundance | 0.5 mM | |
19 | potassium chloride | natural abundance | 110 mM | |
20 | EDTA | natural abundance | 10 uM | |
21 | D2O | natural abundance | 10 % | |
22 | H2O | natural abundance | 90 % |
Bruker Avance - 500 MHz Cryo QNP, z-axis gradient probehead
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | RNA (29-MER) | natural abundance | 0.5 ~ 0.9 mM | |
2 | RNA_(7-MER) | natural abundance | 0.5 ~ 0.9 mM | |
3 | potassium chloride | natural abundance | 110 mM | |
4 | EDTA | natural abundance | 10 uM | |
5 | D2O | natural abundance | 100 % |
Bruker Avance - 700 MHz CRYO TXI z-axis pulsed field gradient, inverse triple-resonance probehead
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
17 | RNA (29-MER) | [U-100% 13C; U-100% 15N] | 0.5 mM | |
18 | RNA_(7-MER) | natural abundance | 0.5 mM | |
19 | potassium chloride | natural abundance | 110 mM | |
20 | EDTA | natural abundance | 10 uM | |
21 | D2O | natural abundance | 10 % | |
22 | H2O | natural abundance | 90 % |
Bruker Avance - 700 MHz CRYO TXI z-axis pulsed field gradient, inverse triple-resonance probehead
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
17 | RNA (29-MER) | [U-100% 13C; U-100% 15N] | 0.5 mM | |
18 | RNA_(7-MER) | natural abundance | 0.5 mM | |
19 | potassium chloride | natural abundance | 110 mM | |
20 | EDTA | natural abundance | 10 uM | |
21 | D2O | natural abundance | 10 % | |
22 | H2O | natural abundance | 90 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints, RDC restraints | combined_18893_2m23.nef |
Input source #2: Coordindates | 2m23.cif |
Diamagnetism of the molecular assembly | True (excluding Oxygen atoms) |
Whether the assembly has a disulfide bond | None |
Whether the assembly has a other bond | None |
Whether the assembly contains a cyclic polymer | None |
Overall data processing status | Warning |
Disulfide bonds
NoneOther bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)
NoneNon-standard residues
NoneSequence alignments
--------10--------20--------- GGAGUAUGUAUUGGCACUGAGCAUACUCC ||||||||||||||||||||||||||||| GGAGUAUGUAUUGGCACUGAGCAUACUCC
-60---- CAGUGUC ||||||| CAGUGUC -------
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 29 | 0 | 0 | 100.0 |
B | B | 7 | 0 | 0 | 100.0 |
Content subtype: combined_18893_2m23.nef
Assigned chemical shifts
--------10--------20--------- GGAGUAUGUAUUGGCACUGAGCAUACUCC ||||||||||||||||||||||||||||| GGAGUAUGUAUUGGCACUGAGCAUACUCC
-60---- CAGUGUC ||||||| CAGUGUC
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
2 | G | H21 | 7.821 |
2 | G | H22 | 5.679 |
3 | A | H61 | 8.03 |
3 | A | H62 | 6.64 |
4 | G | H21 | 7.494 |
4 | G | H22 | 6.09 |
6 | A | H61 | 7.53 |
6 | A | H62 | 6.125 |
8 | G | H21 | 7.483 |
8 | G | H22 | 5.603 |
10 | A | H61 | 7.739 |
10 | A | H62 | 5.091 |
14 | G | H21 | 7.984 |
14 | G | H22 | 5.936 |
19 | G | H21 | 7.383 |
19 | G | H22 | 5.582 |
20 | A | H61 | 7.321 |
20 | A | H62 | 5.224 |
21 | G | H21 | 7.48 |
21 | G | H22 | 5.69 |
23 | A | H61 | 7.546 |
23 | A | H62 | 6.114 |
25 | A | H61 | 7.564 |
25 | A | H62 | 6.103 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 252 | 218 | 86.5 |
13C chemical shifts | 195 | 78 | 40.0 |
15N chemical shifts | 16 | 13 | 81.2 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 174 | 142 | 81.6 |
13C chemical shifts | 145 | 28 | 19.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 78 | 76 | 97.4 |
13C chemical shifts | 50 | 50 | 100.0 |
15N chemical shifts | 16 | 13 | 81.2 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 22 | 22 | 100.0 |
13C chemical shifts | 22 | 22 | 100.0 |
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
60 | A | H61 | 7.973 |
60 | A | H62 | 6.581 |
61 | G | H21 | 7.989 |
61 | G | H22 | 5.869 |
63 | G | H21 | 7.5 |
63 | G | H22 | 5.611 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 62 | 58 | 93.5 |
13C chemical shifts | 47 | 0 | 0.0 |
15N chemical shifts | 4 | 0 | 0.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 42 | 38 | 90.5 |
13C chemical shifts | 35 | 0 | 0.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 20 | 20 | 100.0 |
13C chemical shifts | 12 | 0 | 0.0 |
15N chemical shifts | 4 | 0 | 0.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 4 | 4 | 100.0 |
13C chemical shifts | 4 | 0 | 0.0 |
Distance restraints
--------10--------20--------- GGAGUAUGUAUUGGCACUGAGCAUACUCC ||||||||||||||||||||||||||||| GGAGUAUGUAUUGGCACUGAGCAUACUCC
-60---- CAGUGUC ||||||| CAGUGUC
--------10--------20--------- GGAGUAUGUAUUGGCACUGAGCAUACUCC ||||||||| ||||||| ||||||||| GGAGUAUGU...GGCACUG.GCAUACUCC
-60---- CAGUGUC ||||||| CAGUGUC
Dihedral angle restraints
--------10--------20--------- GGAGUAUGUAUUGGCACUGAGCAUACUCC ||||||||||||||||||||||||||||| GGAGUAUGUAUUGGCACUGAGCAUACUCC
-60---- CAGUGUC ||||||| CAGUGUC
--------10--------20--------- GGAGUAUGUAUUGGCACUGAGCAUACUCC ||||||||||| ||||||||||||||| .GAGUAUGUAUU.GCACUGAGCAUACUC --------10--------20--------
-60---- CAGUGUC |||||| CAGUGU -60---
--------10--------20--------- GGAGUAUGUAUUGGCACUGAGCAUACUCC ||||||||||||||||||||||||||||| GGAGUAUGUAUUGGCACUGAGCAUACUCC
-60---- CAGUGUC ||||||| CAGUGUC
RDC restraints
--------10--------20--------- GGAGUAUGUAUUGGCACUGAGCAUACUCC ||| || ||| | | ||| | |||| GGA.UA.GUA.U...A.UGA.C..ACUC --------10--------20--------