solution structure of hemi-Mg-bound Phl p 7
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 92.5 % (798 of 863) | 94.8 % (422 of 445) | 88.1 % (297 of 337) | 97.5 % (79 of 81) |
Backbone | 97.0 % (446 of 460) | 95.6 % (152 of 159) | 97.8 % (220 of 225) | 97.4 % (74 of 76) |
Sidechain | 89.0 % (422 of 474) | 94.4 % (270 of 286) | 80.3 % (147 of 183) | 100.0 % (5 of 5) |
Aromatic | 40.0 % (28 of 70) | 80.0 % (28 of 35) | 0.0 % (0 of 35) | |
Methyl | 97.3 % (72 of 74) | 97.3 % (36 of 37) | 97.3 % (36 of 37) |
1. Phl p 7
ADDMERIFKR FDTNGDGKIS LSELTDALRT LGSTSADEVQ RMMAEIDTDG DGFIDFNEFI SFCNANPGLM KDVAKVFSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.0 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Phl p 7 | [U-98% 13C; U-98% 15N] | 3 (±0.3) mM | |
2 | sodium chloride | natural abundance | 150 (±1.5) mM | |
3 | MES | natural abundance | 10 (±0.1) mM | |
4 | D2O | [U-99% 2H] | 10 (±0.5) % | |
5 | H2O | natural abuncance | 90 (±0.5) % | |
6 | sodium azide | natural abundance | 0.1 (±0.01) % | |
7 | magnesium chloride | natural abundance | 5 (±0.1) mM | |
8 | EGTA | natural abundance | 1 (±0.02) mM |
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 293 (±1) K, pH 6.0 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Phl p 7 | [U-98% 13C; U-98% 15N] | 3 (±0.3) mM | |
2 | sodium chloride | natural abundance | 150 (±1.5) mM | |
3 | MES | natural abundance | 10 (±0.1) mM | |
4 | D2O | [U-99% 2H] | 10 (±0.5) % | |
5 | H2O | natural abuncance | 90 (±0.5) % | |
6 | sodium azide | natural abundance | 0.1 (±0.01) % | |
7 | magnesium chloride | natural abundance | 5 (±0.1) mM | |
8 | EGTA | natural abundance | 1 (±0.02) mM |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.0 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Phl p 7 | [U-98% 13C; U-98% 15N] | 3 (±0.3) mM | |
2 | sodium chloride | natural abundance | 150 (±1.5) mM | |
3 | MES | natural abundance | 10 (±0.1) mM | |
4 | D2O | [U-99% 2H] | 10 (±0.5) % | |
5 | H2O | natural abuncance | 90 (±0.5) % | |
6 | sodium azide | natural abundance | 0.1 (±0.01) % | |
7 | magnesium chloride | natural abundance | 5 (±0.1) mM | |
8 | EGTA | natural abundance | 1 (±0.02) mM |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.0 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Phl p 7 | [U-98% 13C; U-98% 15N] | 3 (±0.3) mM | |
2 | sodium chloride | natural abundance | 150 (±1.5) mM | |
3 | MES | natural abundance | 10 (±0.1) mM | |
4 | D2O | [U-99% 2H] | 10 (±0.5) % | |
5 | H2O | natural abuncance | 90 (±0.5) % | |
6 | sodium azide | natural abundance | 0.1 (±0.01) % | |
7 | magnesium chloride | natural abundance | 5 (±0.1) mM | |
8 | EGTA | natural abundance | 1 (±0.02) mM |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.0 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Phl p 7 | [U-98% 13C; U-98% 15N] | 3 (±0.3) mM | |
2 | sodium chloride | natural abundance | 150 (±1.5) mM | |
3 | MES | natural abundance | 10 (±0.1) mM | |
4 | D2O | [U-99% 2H] | 10 (±0.5) % | |
5 | H2O | natural abuncance | 90 (±0.5) % | |
6 | sodium azide | natural abundance | 0.1 (±0.01) % | |
7 | magnesium chloride | natural abundance | 5 (±0.1) mM | |
8 | EGTA | natural abundance | 1 (±0.02) mM |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.0 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Phl p 7 | [U-98% 13C; U-98% 15N] | 3 (±0.3) mM | |
2 | sodium chloride | natural abundance | 150 (±1.5) mM | |
3 | MES | natural abundance | 10 (±0.1) mM | |
4 | D2O | [U-99% 2H] | 10 (±0.5) % | |
5 | H2O | natural abuncance | 90 (±0.5) % | |
6 | sodium azide | natural abundance | 0.1 (±0.01) % | |
7 | magnesium chloride | natural abundance | 5 (±0.1) mM | |
8 | EGTA | natural abundance | 1 (±0.02) mM |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.0 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Phl p 7 | [U-98% 13C; U-98% 15N] | 3 (±0.3) mM | |
2 | sodium chloride | natural abundance | 150 (±1.5) mM | |
3 | MES | natural abundance | 10 (±0.1) mM | |
4 | D2O | [U-99% 2H] | 10 (±0.5) % | |
5 | H2O | natural abuncance | 90 (±0.5) % | |
6 | sodium azide | natural abundance | 0.1 (±0.01) % | |
7 | magnesium chloride | natural abundance | 5 (±0.1) mM | |
8 | EGTA | natural abundance | 1 (±0.02) mM |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.0 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Phl p 7 | [U-98% 13C; U-98% 15N] | 3 (±0.3) mM | |
2 | sodium chloride | natural abundance | 150 (±1.5) mM | |
3 | MES | natural abundance | 10 (±0.1) mM | |
4 | D2O | [U-99% 2H] | 10 (±0.5) % | |
5 | H2O | natural abuncance | 90 (±0.5) % | |
6 | sodium azide | natural abundance | 0.1 (±0.01) % | |
7 | magnesium chloride | natural abundance | 5 (±0.1) mM | |
8 | EGTA | natural abundance | 1 (±0.02) mM |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.0 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Phl p 7 | [U-98% 13C; U-98% 15N] | 3 (±0.3) mM | |
2 | sodium chloride | natural abundance | 150 (±1.5) mM | |
3 | MES | natural abundance | 10 (±0.1) mM | |
4 | D2O | [U-99% 2H] | 10 (±0.5) % | |
5 | H2O | natural abuncance | 90 (±0.5) % | |
6 | sodium azide | natural abundance | 0.1 (±0.01) % | |
7 | magnesium chloride | natural abundance | 5 (±0.1) mM | |
8 | EGTA | natural abundance | 1 (±0.02) mM |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.0 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Phl p 7 | [U-98% 13C; U-98% 15N] | 3 (±0.3) mM | |
2 | sodium chloride | natural abundance | 150 (±1.5) mM | |
3 | MES | natural abundance | 10 (±0.1) mM | |
4 | D2O | [U-99% 2H] | 10 (±0.5) % | |
5 | H2O | natural abuncance | 90 (±0.5) % | |
6 | sodium azide | natural abundance | 0.1 (±0.01) % | |
7 | magnesium chloride | natural abundance | 5 (±0.1) mM | |
8 | EGTA | natural abundance | 1 (±0.02) mM |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.0 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Phl p 7 | [U-98% 13C; U-98% 15N] | 3 (±0.3) mM | |
2 | sodium chloride | natural abundance | 150 (±1.5) mM | |
3 | MES | natural abundance | 10 (±0.1) mM | |
4 | D2O | [U-99% 2H] | 10 (±0.5) % | |
5 | H2O | natural abuncance | 90 (±0.5) % | |
6 | sodium azide | natural abundance | 0.1 (±0.01) % | |
7 | magnesium chloride | natural abundance | 5 (±0.1) mM | |
8 | EGTA | natural abundance | 1 (±0.02) mM |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.0 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Phl p 7 | [U-98% 13C; U-98% 15N] | 3 (±0.3) mM | |
2 | sodium chloride | natural abundance | 150 (±1.5) mM | |
3 | MES | natural abundance | 10 (±0.1) mM | |
4 | D2O | [U-99% 2H] | 10 (±0.5) % | |
5 | H2O | natural abuncance | 90 (±0.5) % | |
6 | sodium azide | natural abundance | 0.1 (±0.01) % | |
7 | magnesium chloride | natural abundance | 5 (±0.1) mM | |
8 | EGTA | natural abundance | 1 (±0.02) mM |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.0 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Phl p 7 | [U-98% 13C; U-98% 15N] | 3 (±0.3) mM | |
2 | sodium chloride | natural abundance | 150 (±1.5) mM | |
3 | MES | natural abundance | 10 (±0.1) mM | |
4 | D2O | [U-99% 2H] | 10 (±0.5) % | |
5 | H2O | natural abuncance | 90 (±0.5) % | |
6 | sodium azide | natural abundance | 0.1 (±0.01) % | |
7 | magnesium chloride | natural abundance | 5 (±0.1) mM | |
8 | EGTA | natural abundance | 1 (±0.02) mM |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.0 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Phl p 7 | [U-98% 13C; U-98% 15N] | 3 (±0.3) mM | |
2 | sodium chloride | natural abundance | 150 (±1.5) mM | |
3 | MES | natural abundance | 10 (±0.1) mM | |
4 | D2O | [U-99% 2H] | 10 (±0.5) % | |
5 | H2O | natural abuncance | 90 (±0.5) % | |
6 | sodium azide | natural abundance | 0.1 (±0.01) % | |
7 | magnesium chloride | natural abundance | 5 (±0.1) mM | |
8 | EGTA | natural abundance | 1 (±0.02) mM |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.0 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Phl p 7 | [U-98% 13C; U-98% 15N] | 3 (±0.3) mM | |
2 | sodium chloride | natural abundance | 150 (±1.5) mM | |
3 | MES | natural abundance | 10 (±0.1) mM | |
4 | D2O | [U-99% 2H] | 10 (±0.5) % | |
5 | H2O | natural abuncance | 90 (±0.5) % | |
6 | sodium azide | natural abundance | 0.1 (±0.01) % | |
7 | magnesium chloride | natural abundance | 5 (±0.1) mM | |
8 | EGTA | natural abundance | 1 (±0.02) mM |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.0 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Phl p 7 | [U-98% 13C; U-98% 15N] | 3 (±0.3) mM | |
2 | sodium chloride | natural abundance | 150 (±1.5) mM | |
3 | MES | natural abundance | 10 (±0.1) mM | |
4 | D2O | [U-99% 2H] | 10 (±0.5) % | |
5 | H2O | natural abuncance | 90 (±0.5) % | |
6 | sodium azide | natural abundance | 0.1 (±0.01) % | |
7 | magnesium chloride | natural abundance | 5 (±0.1) mM | |
8 | EGTA | natural abundance | 1 (±0.02) mM |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.0 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Phl p 7 | [U-98% 13C; U-98% 15N] | 3 (±0.3) mM | |
2 | sodium chloride | natural abundance | 150 (±1.5) mM | |
3 | MES | natural abundance | 10 (±0.1) mM | |
4 | D2O | [U-99% 2H] | 10 (±0.5) % | |
5 | H2O | natural abuncance | 90 (±0.5) % | |
6 | sodium azide | natural abundance | 0.1 (±0.01) % | |
7 | magnesium chloride | natural abundance | 5 (±0.1) mM | |
8 | EGTA | natural abundance | 1 (±0.02) mM |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.0 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Phl p 7 | [U-98% 13C; U-98% 15N] | 3 (±0.3) mM | |
2 | sodium chloride | natural abundance | 150 (±1.5) mM | |
3 | MES | natural abundance | 10 (±0.1) mM | |
4 | D2O | [U-99% 2H] | 10 (±0.5) % | |
5 | H2O | natural abuncance | 90 (±0.5) % | |
6 | sodium azide | natural abundance | 0.1 (±0.01) % | |
7 | magnesium chloride | natural abundance | 5 (±0.1) mM | |
8 | EGTA | natural abundance | 1 (±0.02) mM |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints | combined_18572_2lvj.nef |
Input source #2: Coordindates | 2lvj.cif |
Diamagnetism of the molecular assembly | False (excluding Oxygen atoms) |
Whether the assembly has a disulfide bond | None |
Whether the assembly has a other bond | True (see coodinates for details) |
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)
Ptnr_site_1 | Ptnr_site_2 | Redox_state_prediction_1 | Redox_state_prediction_2 | Distance (Ã…) |
---|---|---|---|---|
1:47:ASP:OD1 | 2:1:MG:MG | unknown | unknown | n/a |
1:49:ASP:OD2 | 2:1:MG:MG | unknown | unknown | n/a |
1:51:ASP:OD1 | 2:1:MG:MG | unknown | unknown | n/a |
1:53:PHE:O | 2:1:MG:MG | unknown | unknown | n/a |
1:58:GLU:OE2 | 2:1:MG:MG | unknown | unknown | n/a |
1:58:GLU:OE1 | 2:1:MG:MG | unknown | unknown | n/a |
Non-standard residues
Chain_ID | Seq_ID | Comp_ID | Chem_comp_name | Experimental evidences |
---|---|---|---|---|
B | 1 | MG | MAGNESIUM ION | None |
Sequence alignments
--------10--------20--------30--------40--------50--------60--------70------- ADDMERIFKRFDTNGDGKISLSELTDALRTLGSTSADEVQRMMAEIDTDGDGFIDFNEFISFCNANPGLMKDVAKVF ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ADDMERIFKRFDTNGDGKISLSELTDALRTLGSTSADEVQRMMAEIDTDGDGFIDFNEFISFCNANPGLMKDVAKVF
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 77 | 0 | 0 | 100.0 |
Content subtype: combined_18572_2lvj.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70------- ADDMERIFKRFDTNGDGKISLSELTDALRTLGSTSADEVQRMMAEIDTDGDGFIDFNEFISFCNANPGLMKDVAKVF |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .DDMERIFKRFDTNGDGKISLSELTDALRTLGSTSADEVQRMMAEIDTDGDGFIDFNEFISFCNANPGLMKDVAKVF
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 445 | 430 | 96.6 |
13C chemical shifts | 337 | 299 | 88.7 |
15N chemical shifts | 85 | 79 | 92.9 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 159 | 156 | 98.1 |
13C chemical shifts | 154 | 152 | 98.7 |
15N chemical shifts | 76 | 74 | 97.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 286 | 274 | 95.8 |
13C chemical shifts | 183 | 147 | 80.3 |
15N chemical shifts | 9 | 5 | 55.6 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 41 | 40 | 97.6 |
13C chemical shifts | 41 | 40 | 97.6 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 35 | 28 | 80.0 |
13C chemical shifts | 35 | 0 | 0.0 |
Covalent bonds
Distance restraints
--------10--------20--------30--------40--------50--------60--------70------- ADDMERIFKRFDTNGDGKISLSELTDALRTLGSTSADEVQRMMAEIDTDGDGFIDFNEFISFCNANPGLMKDVAKVF |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .DDMERIFKRFDTNGDGKISLSELTDALRTLGSTSADEVQRMMAEIDTDGDGFIDFNEFISFCNANPGLMKDVAKVF