AR55 solubilised in SDS micelles
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 90.3 % (667 of 739) | 86.5 % (326 of 377) | 93.2 % (273 of 293) | 98.6 % (68 of 69) |
Backbone | 97.6 % (373 of 382) | 94.1 % (127 of 135) | 100.0 % (184 of 184) | 98.4 % (62 of 63) |
Sidechain | 84.7 % (350 of 413) | 82.2 % (199 of 242) | 87.9 % (145 of 165) | 100.0 % (6 of 6) |
Aromatic | 70.9 % (78 of 110) | 74.5 % (41 of 55) | 66.0 % (35 of 53) | 100.0 % (2 of 2) |
Methyl | 96.6 % (56 of 58) | 96.6 % (28 of 29) | 96.6 % (28 of 29) |
1. AR55
MEEGGDFDNY YGADNQSECE YTDWKSSGAL IPAIYMLVFL LGTTGNGLVL WTVFRKKGHH HHHHSolvent system 95% H2O/5% D2O, Temperature 310 K, pH 5, Details AR55 solubilised in SDS micelles
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | AR55 | [U-99% 13C; U-99% 15N] | 0.8 mM | |
2 | SDS | [U-99% 2H] | 96 mM | |
3 | sodium acetate | natural abundance | 20 mM | |
4 | sodium azide | natural abundance | 1 mM | |
5 | DSS | natural abundance | 1 mM | |
6 | DTT | [U-99% 2H] | 10 mM | |
7 | H2O | natural abundance | 95 % | |
8 | D2O | natural abundance | 5 % |
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 |
31P | DSS | methyl protons | 0.0 ppm | na | indirect | 0.4048086 |
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 |
31P | DSS | methyl protons | 0.0 ppm | na | indirect | 0.4048086 |
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 |
31P | DSS | methyl protons | 0.0 ppm | na | indirect | 0.4048086 |
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 |
31P | DSS | methyl protons | 0.0 ppm | na | indirect | 0.4048086 |
Bruker Avance III - 700 MHz 700
State isotropic, Solvent system 95% H2O/5% D2O, Temperature 310 K, pH 5, Details AR55 solubilised in SDS micelles
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | AR55 | [U-99% 13C; U-99% 15N] | 0.8 mM | |
2 | SDS | [U-99% 2H] | 96 mM | |
3 | sodium acetate | natural abundance | 20 mM | |
4 | sodium azide | natural abundance | 1 mM | |
5 | DSS | natural abundance | 1 mM | |
6 | DTT | [U-99% 2H] | 10 mM | |
7 | H2O | natural abundance | 95 % | |
8 | D2O | natural abundance | 5 % |
Bruker Avance III - 700 MHz 700
State isotropic, Solvent system 95% H2O/5% D2O, Temperature 310 K, pH 5, Details AR55 solubilised in SDS micelles
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | AR55 | [U-99% 13C; U-99% 15N] | 0.8 mM | |
2 | SDS | [U-99% 2H] | 96 mM | |
3 | sodium acetate | natural abundance | 20 mM | |
4 | sodium azide | natural abundance | 1 mM | |
5 | DSS | natural abundance | 1 mM | |
6 | DTT | [U-99% 2H] | 10 mM | |
7 | H2O | natural abundance | 95 % | |
8 | D2O | natural abundance | 5 % |
Bruker Avance III - 700 MHz 700
State isotropic, Solvent system 95% H2O/5% D2O, Temperature 310 K, pH 5, Details AR55 solubilised in SDS micelles
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | AR55 | [U-99% 13C; U-99% 15N] | 0.8 mM | |
2 | SDS | [U-99% 2H] | 96 mM | |
3 | sodium acetate | natural abundance | 20 mM | |
4 | sodium azide | natural abundance | 1 mM | |
5 | DSS | natural abundance | 1 mM | |
6 | DTT | [U-99% 2H] | 10 mM | |
7 | H2O | natural abundance | 95 % | |
8 | D2O | natural abundance | 5 % |
Bruker Avance III - 700 MHz 700
State isotropic, Solvent system 95% H2O/5% D2O, Temperature 310 K, pH 5, Details AR55 solubilised in SDS micelles
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | AR55 | [U-99% 13C; U-99% 15N] | 0.8 mM | |
2 | SDS | [U-99% 2H] | 96 mM | |
3 | sodium acetate | natural abundance | 20 mM | |
4 | sodium azide | natural abundance | 1 mM | |
5 | DSS | natural abundance | 1 mM | |
6 | DTT | [U-99% 2H] | 10 mM | |
7 | H2O | natural abundance | 95 % | |
8 | D2O | natural abundance | 5 % |
Bruker Avance III - 700 MHz 700
State isotropic, Solvent system 95% H2O/5% D2O, Temperature 310 K, pH 5, Details AR55 solubilised in SDS micelles
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | AR55 | [U-99% 13C; U-99% 15N] | 0.8 mM | |
2 | SDS | [U-99% 2H] | 96 mM | |
3 | sodium acetate | natural abundance | 20 mM | |
4 | sodium azide | natural abundance | 1 mM | |
5 | DSS | natural abundance | 1 mM | |
6 | DTT | [U-99% 2H] | 10 mM | |
7 | H2O | natural abundance | 95 % | |
8 | D2O | natural abundance | 5 % |
Bruker Avance III - 700 MHz 700
State isotropic, Solvent system 95% H2O/5% D2O, Temperature 310 K, pH 5, Details AR55 solubilised in SDS micelles
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | AR55 | [U-99% 13C; U-99% 15N] | 0.8 mM | |
2 | SDS | [U-99% 2H] | 96 mM | |
3 | sodium acetate | natural abundance | 20 mM | |
4 | sodium azide | natural abundance | 1 mM | |
5 | DSS | natural abundance | 1 mM | |
6 | DTT | [U-99% 2H] | 10 mM | |
7 | H2O | natural abundance | 95 % | |
8 | D2O | natural abundance | 5 % |
Bruker Avance III - 700 MHz 700
State isotropic, Solvent system 95% H2O/5% D2O, Temperature 310 K, pH 5, Details AR55 solubilised in SDS micelles
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | AR55 | [U-99% 13C; U-99% 15N] | 0.8 mM | |
2 | SDS | [U-99% 2H] | 96 mM | |
3 | sodium acetate | natural abundance | 20 mM | |
4 | sodium azide | natural abundance | 1 mM | |
5 | DSS | natural abundance | 1 mM | |
6 | DTT | [U-99% 2H] | 10 mM | |
7 | H2O | natural abundance | 95 % | |
8 | D2O | natural abundance | 5 % |
Bruker Avance III - 700 MHz 700
State isotropic, Solvent system 95% H2O/5% D2O, Temperature 310 K, pH 5, Details AR55 solubilised in SDS micelles
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | AR55 | [U-99% 13C; U-99% 15N] | 0.8 mM | |
2 | SDS | [U-99% 2H] | 96 mM | |
3 | sodium acetate | natural abundance | 20 mM | |
4 | sodium azide | natural abundance | 1 mM | |
5 | DSS | natural abundance | 1 mM | |
6 | DTT | [U-99% 2H] | 10 mM | |
7 | H2O | natural abundance | 95 % | |
8 | D2O | natural abundance | 5 % |
Bruker Avance III - 700 MHz 700
State isotropic, Solvent system 95% H2O/5% D2O, Temperature 310 K, pH 5, Details AR55 solubilised in SDS micelles
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | AR55 | [U-99% 13C; U-99% 15N] | 0.8 mM | |
2 | SDS | [U-99% 2H] | 96 mM | |
3 | sodium acetate | natural abundance | 20 mM | |
4 | sodium azide | natural abundance | 1 mM | |
5 | DSS | natural abundance | 1 mM | |
6 | DTT | [U-99% 2H] | 10 mM | |
7 | H2O | natural abundance | 95 % | |
8 | D2O | natural abundance | 5 % |
Bruker Avance III - 700 MHz 700
State isotropic, Solvent system 95% H2O/5% D2O, Temperature 310 K, pH 5, Details AR55 solubilised in SDS micelles
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | AR55 | [U-99% 13C; U-99% 15N] | 0.8 mM | |
2 | SDS | [U-99% 2H] | 96 mM | |
3 | sodium acetate | natural abundance | 20 mM | |
4 | sodium azide | natural abundance | 1 mM | |
5 | DSS | natural abundance | 1 mM | |
6 | DTT | [U-99% 2H] | 10 mM | |
7 | H2O | natural abundance | 95 % | |
8 | D2O | natural abundance | 5 % |
Bruker Avance III - 700 MHz 700
State isotropic, Solvent system 95% H2O/5% D2O, Temperature 310 K, pH 5, Details AR55 solubilised in SDS micelles
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | AR55 | [U-99% 13C; U-99% 15N] | 0.8 mM | |
2 | SDS | [U-99% 2H] | 96 mM | |
3 | sodium acetate | natural abundance | 20 mM | |
4 | sodium azide | natural abundance | 1 mM | |
5 | DSS | natural abundance | 1 mM | |
6 | DTT | [U-99% 2H] | 10 mM | |
7 | H2O | natural abundance | 95 % | |
8 | D2O | natural abundance | 5 % |
Bruker Avance III - 700 MHz 700
State isotropic, Solvent system 95% H2O/5% D2O, Temperature 310 K, pH 5, Details AR55 solubilised in SDS micelles
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | AR55 | [U-99% 13C; U-99% 15N] | 0.8 mM | |
2 | SDS | [U-99% 2H] | 96 mM | |
3 | sodium acetate | natural abundance | 20 mM | |
4 | sodium azide | natural abundance | 1 mM | |
5 | DSS | natural abundance | 1 mM | |
6 | DTT | [U-99% 2H] | 10 mM | |
7 | H2O | natural abundance | 95 % | |
8 | D2O | natural abundance | 5 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints | combined_18224_2lot.nef |
Input source #2: Coordindates | 2lot.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--------30--------40--------50--------60---- MEEGGDFDNYYGADNQSECEYTDWKSSGALIPAIYMLVFLLGTTGNGLVLWTVFRKKGHHHHHH |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MEEGGDFDNYYGADNQSECEYTDWKSSGALIPAIYMLVFLLGTTGNGLVLWTVFRKKGHHHHHH
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 64 | 0 | 0 | 100.0 |
Content subtype: combined_18224_2lot.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60---- MEEGGDFDNYYGADNQSECEYTDWKSSGALIPAIYMLVFLLGTTGNGLVLWTVFRKKGHHHHHH |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MEEGGDFDNYYGADNQSECEYTDWKSSGALIPAIYMLVFLLGTTGNGLVLWTVFRKKGHHHHHH
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
55 | ARG | HH22 | 6.58 |
55 | ARG | NH2 | 71.674 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 377 | 322 | 85.4 |
13C chemical shifts | 293 | 271 | 92.5 |
15N chemical shifts | 70 | 69 | 98.6 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 135 | 128 | 94.8 |
13C chemical shifts | 128 | 128 | 100.0 |
15N chemical shifts | 63 | 62 | 98.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 242 | 194 | 80.2 |
13C chemical shifts | 165 | 143 | 86.7 |
15N chemical shifts | 7 | 7 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 31 | 28 | 90.3 |
13C chemical shifts | 31 | 28 | 90.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 55 | 40 | 72.7 |
13C chemical shifts | 53 | 34 | 64.2 |
15N chemical shifts | 2 | 2 | 100.0 |
Distance restraints
--------10--------20--------30--------40--------50--------60---- MEEGGDFDNYYGADNQSECEYTDWKSSGALIPAIYMLVFLLGTTGNGLVLWTVFRKKGHHHHHH |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MEEGGDFDNYYGADNQSECEYTDWKSSGALIPAIYMLVFLLGTTGNGLVLWTVFRKKGHHHHHH