NMR structure of OtTx1a - ICK
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 72.6 % (456 of 628) | 81.0 % (264 of 326) | 56.4 % (137 of 243) | 93.2 % (55 of 59) |
Backbone | 77.5 % (265 of 342) | 94.0 % (110 of 117) | 60.5 % (104 of 172) | 96.2 % (51 of 53) |
Sidechain | 70.9 % (241 of 340) | 73.7 % (154 of 209) | 66.4 % (83 of 125) | 66.7 % (4 of 6) |
Aromatic | 0.0 % (0 of 46) | 0.0 % (0 of 23) | 0.0 % (0 of 21) | 0.0 % (0 of 2) |
Methyl | 87.5 % (35 of 40) | 90.0 % (18 of 20) | 85.0 % (17 of 20) |
1. entity
GTPVGNNKCW AIGTTCSDDC DCCPEHHCHC PAGKWLPGLF RCTCQVTESD KVNKCPPAESolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 313 K, pH 6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 15N] | 0.6 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | na | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | na | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | na | indirect | 0.1013291 |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 313 K, pH 6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 15N] | 0.6 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 313 K, pH 6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 15N] | 0.6 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 313 K, pH 6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 15N] | 0.6 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 313 K, pH 6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 15N] | 0.6 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 313 K, pH 6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 15N] | 0.6 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 313 K, pH 6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 15N] | 0.6 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints | combined_25836_2n86.nef |
Input source #2: Coordindates | 2n86.cif |
Diamagnetism of the molecular assembly | True (excluding Oxygen atoms) |
Whether the assembly has a disulfide bond | True (see coordinates for details) |
Whether the assembly has a other bond | None |
Whether the assembly contains a cyclic polymer | None |
Overall data processing status | Warning |
Disulfide bonds
Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)
NoneNon-standard residues
NoneSequence alignments
--------10--------20--------30--------40--------50--------- GTPVGNNKCWAIGTTCSDDCDCCPEHHCHCPAGKWLPGLFRCTCQVTESDKVNKCPPAE ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GTPVGNNKCWAIGTTCSDDCDCCPEHHCHCPAGKWLPGLFRCTCQVTESDKVNKCPPAE
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 59 | 0 | 0 | 100.0 |
Content subtype: combined_25836_2n86.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------- GTPVGNNKCWAIGTTCSDDCDCCPEHHCHCPAGKWLPGLFRCTCQVTESDKVNKCPPAE |||||||||||||||||||||||||||||||||||||||||||||||||||||| ||| .TPVGNNKCWAIGTTCSDDCDCCPEHHCHCPAGKWLPGLFRCTCQVTESDKVNKC.PAE
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 326 | 254 | 77.9 |
15N chemical shifts | 60 | 55 | 91.7 |
13C chemical shifts | 243 | 130 | 53.5 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 117 | 110 | 94.0 |
15N chemical shifts | 53 | 51 | 96.2 |
13C chemical shifts | 118 | 52 | 44.1 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 209 | 144 | 68.9 |
15N chemical shifts | 7 | 4 | 57.1 |
13C chemical shifts | 125 | 78 | 62.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 20 | 18 | 90.0 |
13C chemical shifts | 20 | 17 | 85.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 23 | 0 | 0.0 |
15N chemical shifts | 2 | 0 | 0.0 |
13C chemical shifts | 21 | 0 | 0.0 |
Covalent bonds
Distance restraints
--------10--------20--------30--------40--------50--------- GTPVGNNKCWAIGTTCSDDCDCCPEHHCHCPAGKWLPGLFRCTCQVTESDKVNKCPPAE |||||||||||||||||||| |||||||||||||||||||||||||||||||| ||| ..PVGNNKCWAIGTTCSDDCDC.PEHHCHCPAGKWLPGLFRCTCQVTESDKVNKC.PAE