NMR solution structure of vicilin-buried peptide-8 (VBP-8)
ID | Type | Value order | Atom ID 1 | Atom ID 2 |
---|---|---|---|---|
1 | disulfide | sing | 1:CYS12:SG | 1:CYS33:SG |
2 | disulfide | sing | 1:CYS16:SG | 1:CYS29:SG |
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 76.8 % (423 of 551) | 91.0 % (274 of 301) | 52.2 % (105 of 201) | 89.8 % (44 of 49) |
Backbone | 80.9 % (225 of 278) | 97.9 % (93 of 95) | 63.8 % (88 of 138) | 97.8 % (44 of 45) |
Sidechain | 76.0 % (241 of 317) | 87.9 % (181 of 206) | 56.1 % (60 of 107) | 0.0 % (0 of 4) |
Aromatic | 33.3 % (4 of 12) | 66.7 % (4 of 6) | 0.0 % (0 of 6) | |
Methyl | 80.0 % (24 of 30) | 66.7 % (10 of 15) | 93.3 % (14 of 15) |
1. entity 1
PRGSPRTEYE ACRVRCQVAE HGVERQRRCQ QVCEKRLRER EGRREVDSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 4 (±0.2), Details 2 mg/mL Luffin P1, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Luffin P1 | natural abundance | 2 mg/mL |
Bruker Avence III - 700 MHz equipped with cryoprobe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 4 (±0.2), Details 2 mg/mL Luffin P1, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Luffin P1 | natural abundance | 2 mg/mL |
Bruker Avence III - 700 MHz equipped with cryoprobe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 4 (±0.2), Details 2 mg/mL Luffin P1, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Luffin P1 | natural abundance | 2 mg/mL |
Bruker Avence III - 700 MHz equipped with cryoprobe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 4 (±0.2), Details 2 mg/mL Luffin P1, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Luffin P1 | natural abundance | 2 mg/mL |
Bruker Avence III - 700 MHz equipped with cryoprobe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 4 (±0.2), Details 2 mg/mL Luffin P1, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Luffin P1 | natural abundance | 2 mg/mL |
Bruker Avence III - 700 MHz equipped with cryoprobe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 288 K, pH 4 (±0.2), Details 2 mg/mL Luffin P1, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Luffin P1 | natural abundance | 2 mg/mL |
Bruker Avence III - 700 MHz equipped with cryoprobe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 4 (±0.2), Details 2 mg/mL Luffin P1, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Luffin P1 | natural abundance | 2 mg/mL |
Bruker Avence III - 700 MHz equipped with cryoprobe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 308 K, pH 4 (±0.2), Details 2 mg/mL Luffin P1, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Luffin P1 | natural abundance | 2 mg/mL |
Bruker Avence III - 700 MHz equipped with cryoprobe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 4 (±0.2), Details 2 mg/mL Luffin P1, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Luffin P1 | natural abundance | 2 mg/mL |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_30580_6o3s.nef |
Input source #2: Coordindates | 6o3s.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 | Error |
Disulfide bonds
Ptnr_site_1 | Ptnr_site_2 | Redox_state_prediction_1 | Redox_state_prediction_2 | Distance (Å) |
---|---|---|---|---|
A:12:CYS:SG | A:33:CYS:SG | oxidized, CA 58.124, CB 36.84 ppm | oxidized, CA 57.049, CB 36.364 ppm | 2.022 |
A:16:CYS:SG | A:29:CYS:SG | oxidized, CA 53.98, CB 37.316 ppm | oxidized, CA 56.772, CB 35.041 ppm | 2.024 |
Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)
NoneNon-standard residues
NoneSequence alignments
--------10--------20--------30--------40------- PRGSPRTEYEACRVRCQVAEHGVERQRRCQQVCEKRLREREGRREVD ||||||||||||||||||||||||||||||||||||||||||||||| PRGSPRTEYEACRVRCQVAEHGVERQRRCQQVCEKRLREREGRREVD
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 47 | 0 | 0 | 100.0 |
Content subtype: combined_30580_6o3s.nef
Assigned chemical shifts
--------10--------20--------30--------40------- PRGSPRTEYEACRVRCQVAEHGVERQRRCQQVCEKRLREREGRREVD ||||||||||||||||||||||||||||||||||||||||||||||| PRGSPRTEYEACRVRCQVAEHGVERQRRCQQVCEKRLREREGRREVD
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 301 | 281 | 93.4 |
13C chemical shifts | 201 | 103 | 51.2 |
15N chemical shifts | 61 | 44 | 72.1 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 95 | 95 | 100.0 |
13C chemical shifts | 94 | 44 | 46.8 |
15N chemical shifts | 45 | 44 | 97.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 206 | 186 | 90.3 |
13C chemical shifts | 107 | 59 | 55.1 |
15N chemical shifts | 16 | 0 | 0.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 15 | 10 | 66.7 |
13C chemical shifts | 15 | 14 | 93.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 6 | 4 | 66.7 |
13C chemical shifts | 6 | 0 | 0.0 |
Covalent bonds
Distance restraints
--------10--------20--------30--------40------- PRGSPRTEYEACRVRCQVAEHGVERQRRCQQVCEKRLREREGRREVD ||||||||||||||||||||||||||||||||||||||||||||||| PRGSPRTEYEACRVRCQVAEHGVERQRRCQQVCEKRLREREGRREVD
--------10--------20--------30--------40------- PRGSPRTEYEACRVRCQVAEHGVERQRRCQQVCEKRLREREGRREVD ||| ||||| ||| | | || ||| |||||||||||| .....RTE.EACRV.CQV.E.G..RQ.RCQ.VCEKRLREREGR --------10--------20--------30--------40---
Dihedral angle restraints
--------10--------20--------30--------40------- PRGSPRTEYEACRVRCQVAEHGVERQRRCQQVCEKRLREREGRREVD ||||||||||||||||||||||||||||||||||||||| .....RTEYEACRVRCQVAEHGVERQRRCQQVCEKRLREREGRR --------10--------20--------30--------40----