Backbone and side-chain resonance assignments of the membrane localization domain from Pasteurella multocida toxin
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 85.1 % (925 of 1087) | 83.0 % (475 of 572) | 87.6 % (368 of 420) | 86.3 % (82 of 95) |
Backbone | 94.4 % (504 of 534) | 94.0 % (171 of 182) | 94.7 % (251 of 265) | 94.3 % (82 of 87) |
Sidechain | 78.7 % (502 of 638) | 77.9 % (304 of 390) | 82.5 % (198 of 240) | 0.0 % (0 of 8) |
Aromatic | 4.3 % (3 of 70) | 8.6 % (3 of 35) | 0.0 % (0 of 34) | 0.0 % (0 of 1) |
Methyl | 97.1 % (99 of 102) | 96.1 % (49 of 51) | 98.0 % (50 of 51) |
1. MLD PMT
MGVWTPEVLK ARASVIGKPI GESYKRILAK LQRIHNSNIL DERQGLMHEL MELIDLYEES QPSSERLNAF RELRTQLEKA LGLEHHHHHHSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | MLD PMT | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | Bis-Tris | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 100 mM | |
4 | EDTA | natural abundance | 1 mM | |
5 | sodium azide | natural abundance | 0.01 mM | |
6 | DSS | natural abundance | 0.01 mM | |
7 | H2O | natural abundance | 90 % | |
8 | 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 |
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 |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | MLD PMT | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | Bis-Tris | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 100 mM | |
4 | EDTA | natural abundance | 1 mM | |
5 | sodium azide | natural abundance | 0.01 mM | |
6 | DSS | natural abundance | 0.01 mM | |
7 | H2O | natural abundance | 90 % | |
8 | D2O | natural abundance | 10 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | MLD PMT | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | Bis-Tris | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 100 mM | |
4 | EDTA | natural abundance | 1 mM | |
5 | sodium azide | natural abundance | 0.01 mM | |
6 | DSS | natural abundance | 0.01 mM | |
7 | H2O | natural abundance | 90 % | |
8 | D2O | natural abundance | 10 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | MLD PMT | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | Bis-Tris | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 100 mM | |
4 | EDTA | natural abundance | 1 mM | |
5 | sodium azide | natural abundance | 0.01 mM | |
6 | DSS | natural abundance | 0.01 mM | |
7 | H2O | natural abundance | 90 % | |
8 | D2O | natural abundance | 10 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | MLD PMT | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | Bis-Tris | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 100 mM | |
4 | EDTA | natural abundance | 1 mM | |
5 | sodium azide | natural abundance | 0.01 mM | |
6 | DSS | natural abundance | 0.01 mM | |
7 | H2O | natural abundance | 90 % | |
8 | D2O | natural abundance | 10 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | MLD PMT | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | Bis-Tris | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 100 mM | |
4 | EDTA | natural abundance | 1 mM | |
5 | sodium azide | natural abundance | 0.01 mM | |
6 | DSS | natural abundance | 0.01 mM | |
7 | H2O | natural abundance | 90 % | |
8 | D2O | natural abundance | 10 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | MLD PMT | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | Bis-Tris | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 100 mM | |
4 | EDTA | natural abundance | 1 mM | |
5 | sodium azide | natural abundance | 0.01 mM | |
6 | DSS | natural abundance | 0.01 mM | |
7 | H2O | natural abundance | 90 % | |
8 | D2O | natural abundance | 10 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | MLD PMT | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | Bis-Tris | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 100 mM | |
4 | EDTA | natural abundance | 1 mM | |
5 | sodium azide | natural abundance | 0.01 mM | |
6 | DSS | natural abundance | 0.01 mM | |
7 | H2O | natural abundance | 90 % | |
8 | D2O | natural abundance | 10 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | MLD PMT | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | Bis-Tris | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 100 mM | |
4 | EDTA | natural abundance | 1 mM | |
5 | sodium azide | natural abundance | 0.01 mM | |
6 | DSS | natural abundance | 0.01 mM | |
7 | H2O | natural abundance | 90 % | |
8 | D2O | natural abundance | 10 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | MLD PMT | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | Bis-Tris | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 100 mM | |
4 | EDTA | natural abundance | 1 mM | |
5 | sodium azide | natural abundance | 0.01 mM | |
6 | DSS | natural abundance | 0.01 mM | |
7 | H2O | natural abundance | 90 % | |
8 | D2O | natural abundance | 10 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | MLD PMT | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | Bis-Tris | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 100 mM | |
4 | EDTA | natural abundance | 1 mM | |
5 | sodium azide | natural abundance | 0.01 mM | |
6 | DSS | natural abundance | 0.01 mM | |
7 | H2O | natural abundance | 90 % | |
8 | D2O | natural abundance | 10 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_18565_2n9v.nef |
Input source #2: Coordindates | 2n9v.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--------70--------80--------90 MGVWTPEVLKARASVIGKPIGESYKRILAKLQRIHNSNILDERQGLMHELMELIDLYEESQPSSERLNAFRELRTQLEKALGLEHHHHHH |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MGVWTPEVLKARASVIGKPIGESYKRILAKLQRIHNSNILDERQGLMHELMELIDLYEESQPSSERLNAFRELRTQLEKALGLEHHHHHH
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 90 | 0 | 0 | 100.0 |
Content subtype: combined_18565_2n9v.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90 MGVWTPEVLKARASVIGKPIGESYKRILAKLQRIHNSNILDERQGLMHELMELIDLYEESQPSSERLNAFRELRTQLEKALGLEHHHHHH ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MGVWTPEVLKARASVIGKPIGESYKRILAKLQRIHNSNILDERQGLMHELMELIDLYEESQPSSERLNAFRELRTQLEKALGLEHHH --------10--------20--------30--------40--------50--------60--------70--------80-------
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
75 | THR | HG1 | 4.19 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
13C chemical shifts | 420 | 366 | 87.1 |
1H chemical shifts | 572 | 469 | 82.0 |
15N chemical shifts | 102 | 81 | 79.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
13C chemical shifts | 180 | 171 | 95.0 |
1H chemical shifts | 182 | 171 | 94.0 |
15N chemical shifts | 87 | 81 | 93.1 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
13C chemical shifts | 240 | 195 | 81.2 |
1H chemical shifts | 390 | 298 | 76.4 |
15N chemical shifts | 15 | 0 | 0.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
13C chemical shifts | 54 | 50 | 92.6 |
1H chemical shifts | 54 | 49 | 90.7 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
13C chemical shifts | 34 | 0 | 0.0 |
1H chemical shifts | 35 | 3 | 8.6 |
15N chemical shifts | 1 | 0 | 0.0 |
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90 MGVWTPEVLKARASVIGKPIGESYKRILAKLQRIHNSNILDERQGLMHELMELIDLYEESQPSSERLNAFRELRTQLEKALGLEHHHHHH ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .GVWTPEVLKARASVIGKPIGESYKRILAKLQRIHNSNILDERQGLMHELMELIDLYEESQPSSERLNAFRELRTQLEKALGLEHH --------10--------20--------30--------40--------50--------60--------70--------80------
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90 MGVWTPEVLKARASVIGKPIGESYKRILAKLQRIHNSNILDERQGLMHELMELIDLYEESQPSSERLNAFRELRTQLEKALGLEHHHHHH ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ..VWTPEVLKARASVIGKPIGESYKRILAKLQRIHNSNILDERQGLMHELMELIDLYEESQPSSERLNAFRELRTQLEKALGLEH --------10--------20--------30--------40--------50--------60--------70--------80-----