Solution Structure of Strawberry Allergen Fra a 1e
MGVYTYENEF TSDIPAPKLF KAFVLDADNL IPKIAPQAVK CAEILEGDGG PGTIKKITFG EGSHYGYVKH KIHSIDKVNH TYSYSLIEGD ALSENIEKID YETKLVSAPH GGTIIKTTSK YHTKGDVEIK EEHVKAGKEK AAHLFKLIEG YLKDHPSEYN GSRSHHHHHH
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 79.1 % (1566 of 1979) | 78.5 % (805 of 1025) | 78.2 % (614 of 785) | 87.0 % (147 of 169) |
Backbone | 85.6 % (861 of 1006) | 85.9 % (299 of 348) | 84.6 % (419 of 495) | 87.7 % (143 of 163) |
Sidechain | 74.5 % (840 of 1128) | 74.7 % (506 of 677) | 74.2 % (330 of 445) | 66.7 % (4 of 6) |
Aromatic | 24.7 % (47 of 190) | 38.9 % (37 of 95) | 10.5 % (10 of 95) | |
Methyl | 97.7 % (170 of 174) | 96.6 % (84 of 87) | 98.9 % (86 of 87) |
1. entity
MGVYTYENEF TSDIPAPKLF KAFVLDADNL IPKIAPQAVK CAEILEGDGG PGTIKKITFG EGSHYGYVKH KIHSIDKVNH TYSYSLIEGD ALSENIEKID YETKLVSAPH GGTIIKTTSK YHTKGDVEIK EEHVKAGKEK AAHLFKLIEG YLKDHPSEYN GSRSHHHHHHSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Strawberry | [U-99% 13C; U-99% 15N] | 700 uM | |
2 | sodium chloride | natural abundance | 150 mM | |
3 | HEPES | natural abundance | 20 mM | |
4 | H2O | natural abundance | 90 % | |
5 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Strawberry | [U-99% 13C; U-99% 15N] | 700 uM | |
2 | sodium chloride | natural abundance | 150 mM | |
3 | HEPES | natural abundance | 20 mM | |
4 | H2O | natural abundance | 90 % | |
5 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Strawberry | [U-99% 13C; U-99% 15N] | 700 uM | |
2 | sodium chloride | natural abundance | 150 mM | |
3 | HEPES | natural abundance | 20 mM | |
4 | H2O | natural abundance | 90 % | |
5 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Strawberry | [U-99% 13C; U-99% 15N] | 700 uM | |
2 | sodium chloride | natural abundance | 150 mM | |
3 | HEPES | natural abundance | 20 mM | |
4 | H2O | natural abundance | 90 % | |
5 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Strawberry | [U-99% 13C; U-99% 15N] | 700 uM | |
2 | sodium chloride | natural abundance | 150 mM | |
3 | HEPES | natural abundance | 20 mM | |
4 | H2O | natural abundance | 90 % | |
5 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Strawberry | [U-99% 13C; U-99% 15N] | 700 uM | |
2 | sodium chloride | natural abundance | 150 mM | |
3 | HEPES | natural abundance | 20 mM | |
4 | H2O | natural abundance | 90 % | |
5 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Strawberry | [U-99% 13C; U-99% 15N] | 700 uM | |
2 | sodium chloride | natural abundance | 150 mM | |
3 | HEPES | natural abundance | 20 mM | |
4 | H2O | natural abundance | 90 % | |
5 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Strawberry | [U-99% 13C; U-99% 15N] | 700 uM | |
2 | sodium chloride | natural abundance | 150 mM | |
3 | HEPES | natural abundance | 20 mM | |
4 | H2O | natural abundance | 90 % | |
5 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Strawberry | [U-99% 13C; U-99% 15N] | 700 uM | |
2 | sodium chloride | natural abundance | 150 mM | |
3 | HEPES | natural abundance | 20 mM | |
4 | H2O | natural abundance | 90 % | |
5 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Strawberry | [U-99% 13C; U-99% 15N] | 700 uM | |
2 | sodium chloride | natural abundance | 150 mM | |
3 | HEPES | natural abundance | 20 mM | |
4 | H2O | natural abundance | 90 % | |
5 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Strawberry | [U-99% 13C; U-99% 15N] | 700 uM | |
2 | sodium chloride | natural abundance | 150 mM | |
3 | HEPES | natural abundance | 20 mM | |
4 | H2O | natural abundance | 90 % | |
5 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Strawberry | [U-99% 13C; U-99% 15N] | 700 uM | |
2 | sodium chloride | natural abundance | 150 mM | |
3 | HEPES | natural abundance | 20 mM | |
4 | H2O | natural abundance | 90 % | |
5 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Strawberry | [U-99% 13C; U-99% 15N] | 700 uM | |
2 | sodium chloride | natural abundance | 150 mM | |
3 | HEPES | natural abundance | 20 mM | |
4 | H2O | natural abundance | 90 % | |
5 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Strawberry | [U-99% 13C; U-99% 15N] | 700 uM | |
2 | sodium chloride | natural abundance | 150 mM | |
3 | HEPES | natural abundance | 20 mM | |
4 | H2O | natural abundance | 90 % | |
5 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Strawberry | [U-99% 13C; U-99% 15N] | 700 uM | |
2 | sodium chloride | natural abundance | 150 mM | |
3 | HEPES | natural abundance | 20 mM | |
4 | H2O | natural abundance | 90 % | |
5 | D2O | natural abundance | 10 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_18281_2lpx.nef |
Input source #2: Coordindates | 2lpx.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-------100 MGVYTYENEFTSDIPAPKLFKAFVLDADNLIPKIAPQAVKCAEILEGDGGPGTIKKITFGEGSHYGYVKHKIHSIDKVNHTYSYSLIEGDALSENIEKID |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MGVYTYENEFTSDIPAPKLFKAFVLDADNLIPKIAPQAVKCAEILEGDGGPGTIKKITFGEGSHYGYVKHKIHSIDKVNHTYSYSLIEGDALSENIEKID -------110-------120-------130-------140-------150-------160-------170 YETKLVSAPHGGTIIKTTSKYHTKGDVEIKEEHVKAGKEKAAHLFKLIEGYLKDHPSEYNGSRSHHHHHH |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| YETKLVSAPHGGTIIKTTSKYHTKGDVEIKEEHVKAGKEKAAHLFKLIEGYLKDHPSEYNGSRSHHHHHH
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 170 | 0 | 0 | 100.0 |
Content subtype: combined_18281_2lpx.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MGVYTYENEFTSDIPAPKLFKAFVLDADNLIPKIAPQAVKCAEILEGDGGPGTIKKITFGEGSHYGYVKHKIHSIDKVNHTYSYSLIEGDALSENIEKID |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ||||||||||||||||||||||||||||||||||| MGVYTYENEFTSDIPAPKLFKAFVLDADNLIPKIAPQAVKCAEILEGDGGPGTIKKITFGEG...GYVKHKIHSIDKVNHTYSYSLIEGDALSENIEKID --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110-------120-------130-------140-------150-------160-------170 YETKLVSAPHGGTIIKTTSKYHTKGDVEIKEEHVKAGKEKAAHLFKLIEGYLKDHPSEYNGSRSHHHHHH ||||||||||||||||||||||||||||||||||||||||||||||||||||||| YETKLVSAPHGGTIIKTTSKYHTKGDVEIKEEHVKAGKEKAAHLFKLIEGYLKDH -------110-------120-------130-------140-------150-----
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 1025 | 808 | 78.8 |
13C chemical shifts | 785 | 609 | 77.6 |
15N chemical shifts | 170 | 144 | 84.7 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 348 | 302 | 86.8 |
13C chemical shifts | 340 | 283 | 83.2 |
15N chemical shifts | 163 | 140 | 85.9 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 677 | 506 | 74.7 |
13C chemical shifts | 445 | 326 | 73.3 |
15N chemical shifts | 7 | 4 | 57.1 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 88 | 87 | 98.9 |
13C chemical shifts | 88 | 87 | 98.9 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 95 | 33 | 34.7 |
13C chemical shifts | 95 | 4 | 4.2 |
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MGVYTYENEFTSDIPAPKLFKAFVLDADNLIPKIAPQAVKCAEILEGDGGPGTIKKITFGEGSHYGYVKHKIHSIDKVNHTYSYSLIEGDALSENIEKID ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ||||||||||||||||||||||||||||||||||| .GVYTYENEFTSDIPAPKLFKAFVLDADNLIPKIAPQAVKCAEILEGDGGPGTIKKITFG.....GYVKHKIHSIDKVNHTYSYSLIEGDALSENIEKID --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110-------120-------130-------140-------150-------160-------170 YETKLVSAPHGGTIIKTTSKYHTKGDVEIKEEHVKAGKEKAAHLFKLIEGYLKDHPSEYNGSRSHHHHHH ||||||||||||||||||||| ||||||||||||||||||||||||||||||||| YETKLVSAPHGGTIIKTTSKY.TKGDVEIKEEHVKAGKEKAAHLFKLIEGYLKDH -------110-------120-------130-------140-------150-----
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MGVYTYENEFTSDIPAPKLFKAFVLDADNLIPKIAPQAVKCAEILEGDGGPGTIKKITFGEGSHYGYVKHKIHSIDKVNHTYSYSLIEGDALSENIEKID |||||||||||||||||||| |||||||||||||||||||||| ||||||||| ||||||||||||||||||||||||||||||||||| .GVYTYENEFTSDIPAPKLFK..VLDADNLIPKIAPQAVKCAEIL......GTIKKITFG.....GYVKHKIHSIDKVNHTYSYSLIEGDALSENIEKID --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110-------120-------130-------140-------150-------160-------170 YETKLVSAPHGGTIIKTTSKYHTKGDVEIKEEHVKAGKEKAAHLFKLIEGYLKDHPSEYNGSRSHHHHHH ||||||||| ||||||||||||| ||||||||||||||||||||||||||| YETKLVSAP..GTIIKTTSKYHTK....IKEEHVKAGKEKAAHLFKLIEGYLKDH -------110-------120-------130-------140-------150-----