Spatial structure of antimicrobial peptide arenicin-1 mutant V8R
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 89.3 % (250 of 280) | 99.3 % (147 of 148) | 74.3 % (81 of 109) | 95.7 % (22 of 23) |
Backbone | 81.0 % (102 of 126) | 97.7 % (42 of 43) | 64.5 % (40 of 62) | 95.2 % (20 of 21) |
Sidechain | 96.6 % (168 of 174) | 100.0 % (105 of 105) | 91.0 % (61 of 67) | 100.0 % (2 of 2) |
Aromatic | 87.5 % (42 of 48) | 100.0 % (24 of 24) | 72.7 % (16 of 22) | 100.0 % (2 of 2) |
Methyl | 100.0 % (22 of 22) | 100.0 % (11 of 11) | 100.0 % (11 of 11) |
1. entity 1
RWCVYAYRRV RGVLVRYRRC WSolvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 4.5, Details 1.8 mM [U-99% 15N] arenicin-1 V8R, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | arenicin-1 V8R | [U-99% 15N] | 1.8 mM |
Bruker AvanceI - 700 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 4.5, Details 1.8 mM [U-99% 15N] arenicin-1 V8R, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | arenicin-1 V8R | [U-99% 15N] | 1.8 mM |
Bruker AvanceI - 700 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 4.5, Details 1.8 mM [U-99% 15N] arenicin-1 V8R, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | arenicin-1 V8R | [U-99% 15N] | 1.8 mM |
Bruker AvanceI - 700 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 4.5, Details 1.8 mM [U-99% 15N] arenicin-1 V8R, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | arenicin-1 V8R | [U-99% 15N] | 1.8 mM |
Bruker AvanceI - 700 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 4.5, Details 1.8 mM [U-99% 15N] arenicin-1 V8R, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | arenicin-1 V8R | [U-99% 15N] | 1.8 mM |
Bruker AvanceI - 700 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 4.5, Details 1.8 mM [U-99% 15N] arenicin-1 V8R, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | arenicin-1 V8R | [U-99% 15N] | 1.8 mM |
Bruker AvanceI - 700 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 4.5, Details 1.8 mM [U-99% 15N] arenicin-1 V8R, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | arenicin-1 V8R | [U-99% 15N] | 1.8 mM |
Bruker AvanceI - 700 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 4.5, Details 1.8 mM [U-99% 15N] arenicin-1 V8R, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | arenicin-1 V8R | [U-99% 15N] | 1.8 mM |
Bruker AvanceI - 700 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 4.5, Details 1.8 mM [U-99% 15N] arenicin-1 V8R, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | arenicin-1 V8R | [U-99% 15N] | 1.8 mM |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_34059_5m9u.nef |
Input source #2: Coordindates | 5m9u.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 | Warning |
Disulfide bonds
Ptnr_site_1 | Ptnr_site_2 | Redox_state_prediction_1 | Redox_state_prediction_2 | Distance (Ã…) |
---|---|---|---|---|
A:3:CYS:SG | A:20:CYS:SG | oxidized, CA 52.329, CB 46.125 ppm | oxidized, CA 52.365, CB 45.441 ppm | 1.991 |
Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)
NoneNon-standard residues
NoneSequence alignments
--------10--------20- RWCVYAYRRVRGVLVRYRRCW ||||||||||||||||||||| RWCVYAYRRVRGVLVRYRRCW
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 21 | 0 | 0 | 100.0 |
Content subtype: combined_34059_5m9u.nef
Assigned chemical shifts
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 148 | 146 | 98.6 |
13C chemical shifts | 109 | 79 | 72.5 |
15N chemical shifts | 30 | 29 | 96.7 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 43 | 42 | 97.7 |
13C chemical shifts | 42 | 19 | 45.2 |
15N chemical shifts | 21 | 20 | 95.2 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 105 | 104 | 99.0 |
13C chemical shifts | 67 | 60 | 89.6 |
15N chemical shifts | 9 | 9 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 11 | 11 | 100.0 |
13C chemical shifts | 11 | 11 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 24 | 24 | 100.0 |
13C chemical shifts | 22 | 16 | 72.7 |
15N chemical shifts | 2 | 2 | 100.0 |
Covalent bonds
Distance restraints
--------10--------20- RWCVYAYRRVRGVLVRYRRCW ||||||||||||||||||||| RWCVYAYRRVRGVLVRYRRCW
Dihedral angle restraints
--------10--------20- RWCVYAYRRVRGVLVRYRRCW ||||||||||||||||||||| RWCVYAYRRVRGVLVRYRRCW