Solution structure of bacteriocin BacSp222 from Staphylococcus pseudintermedius 222
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 92.7 % (573 of 618) | 91.6 % (294 of 321) | 93.8 % (225 of 240) | 94.7 % (54 of 57) |
Backbone | 96.3 % (283 of 294) | 96.1 % (99 of 103) | 95.1 % (135 of 142) | 100.0 % (49 of 49) |
Sidechain | 90.8 % (334 of 368) | 89.4 % (195 of 218) | 94.4 % (134 of 142) | 62.5 % (5 of 8) |
Aromatic | 83.3 % (75 of 90) | 82.2 % (37 of 45) | 82.5 % (33 of 40) | 100.0 % (5 of 5) |
Methyl | 98.2 % (55 of 56) | 96.4 % (27 of 28) | 100.0 % (28 of 28) |
1. Bacteriocin BacSp222
XAGLLRFLLS KGRALYNWAK SHVGKVWEWL KSGATYEQIK EWIENALGWRSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±0.1) K, pH 5, Details 0.5 mM [U-99% 13C; U-99% 15N] BacSp222, 100 mM [U-100% 2H] sodium acetate, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | BacSp222 | [U-99% 13C; U-99% 15N] | 0.5 mM | |
2 | sodium acetate | [U-100% 2H] | 100 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | natural abundance | 10 % |
Varian Uniform NMR System - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±0.1) K, pH 5, Details 0.5 mM [U-99% 13C; U-99% 15N] BacSp222, 100 mM [U-100% 2H] sodium acetate, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | BacSp222 | [U-99% 13C; U-99% 15N] | 0.5 mM | |
2 | sodium acetate | [U-100% 2H] | 100 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | natural abundance | 10 % |
Varian Uniform NMR System - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±0.1) K, pH 5, Details 0.5 mM [U-99% 13C; U-99% 15N] BacSp222, 100 mM [U-100% 2H] sodium acetate, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | BacSp222 | [U-99% 13C; U-99% 15N] | 0.5 mM | |
2 | sodium acetate | [U-100% 2H] | 100 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | natural abundance | 10 % |
Varian Uniform NMR System - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±0.1) K, pH 5, Details 0.5 mM [U-99% 13C; U-99% 15N] BacSp222, 100 mM [U-100% 2H] sodium acetate, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | BacSp222 | [U-99% 13C; U-99% 15N] | 0.5 mM | |
2 | sodium acetate | [U-100% 2H] | 100 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | natural abundance | 10 % |
Varian Uniform NMR System - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±0.1) K, pH 5, Details 0.5 mM [U-99% 13C; U-99% 15N] BacSp222, 100 mM [U-100% 2H] sodium acetate, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | BacSp222 | [U-99% 13C; U-99% 15N] | 0.5 mM | |
2 | sodium acetate | [U-100% 2H] | 100 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | natural abundance | 10 % |
Varian Uniform NMR System - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±0.1) K, pH 5, Details 0.5 mM [U-99% 13C; U-99% 15N] BacSp222, 100 mM [U-100% 2H] sodium acetate, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | BacSp222 | [U-99% 13C; U-99% 15N] | 0.5 mM | |
2 | sodium acetate | [U-100% 2H] | 100 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | natural abundance | 10 % |
Varian Uniform NMR System - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±0.1) K, pH 5, Details 0.5 mM [U-99% 13C; U-99% 15N] BacSp222, 100 mM [U-100% 2H] sodium acetate, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | BacSp222 | [U-99% 13C; U-99% 15N] | 0.5 mM | |
2 | sodium acetate | [U-100% 2H] | 100 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | natural abundance | 10 % |
Varian Uniform NMR System - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±0.1) K, pH 5, Details 0.5 mM [U-99% 13C; U-99% 15N] BacSp222, 100 mM [U-100% 2H] sodium acetate, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | BacSp222 | [U-99% 13C; U-99% 15N] | 0.5 mM | |
2 | sodium acetate | [U-100% 2H] | 100 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | natural abundance | 10 % |
Varian Uniform NMR System - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±0.1) K, pH 5, Details 0.5 mM [U-99% 13C; U-99% 15N] BacSp222, 100 mM [U-100% 2H] sodium acetate, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | BacSp222 | [U-99% 13C; U-99% 15N] | 0.5 mM | |
2 | sodium acetate | [U-100% 2H] | 100 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | natural abundance | 10 % |
Varian Uniform NMR System - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±0.1) K, pH 5, Details 0.5 mM [U-99% 13C; U-99% 15N] BacSp222, 100 mM [U-100% 2H] sodium acetate, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | BacSp222 | [U-99% 13C; U-99% 15N] | 0.5 mM | |
2 | sodium acetate | [U-100% 2H] | 100 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | natural abundance | 10 % |
Varian Uniform NMR System - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±0.1) K, pH 5, Details 0.5 mM [U-99% 13C; U-99% 15N] BacSp222, 100 mM [U-100% 2H] sodium acetate, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | BacSp222 | [U-99% 13C; U-99% 15N] | 0.5 mM | |
2 | sodium acetate | [U-100% 2H] | 100 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | natural abundance | 10 % |
Varian Uniform NMR System - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±0.1) K, pH 5, Details 0.5 mM [U-99% 13C; U-99% 15N] BacSp222, 100 mM [U-100% 2H] sodium acetate, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | BacSp222 | [U-99% 13C; U-99% 15N] | 0.5 mM | |
2 | sodium acetate | [U-100% 2H] | 100 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | natural abundance | 10 % |
Varian Uniform NMR System - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±0.1) K, pH 5, Details 0.5 mM [U-99% 13C; U-99% 15N] BacSp222, 100 mM [U-100% 2H] sodium acetate, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | BacSp222 | [U-99% 13C; U-99% 15N] | 0.5 mM | |
2 | sodium acetate | [U-100% 2H] | 100 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | natural abundance | 10 % |
Varian Uniform NMR System - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±0.1) K, pH 5, Details 0.5 mM [U-99% 13C; U-99% 15N] BacSp222, 100 mM [U-100% 2H] sodium acetate, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | BacSp222 | [U-99% 13C; U-99% 15N] | 0.5 mM | |
2 | sodium acetate | [U-100% 2H] | 100 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | natural abundance | 10 % |
Varian Uniform NMR System - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±0.1) K, pH 5, Details 0.5 mM [U-99% 13C; U-99% 15N] BacSp222, 100 mM [U-100% 2H] sodium acetate, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | BacSp222 | [U-99% 13C; U-99% 15N] | 0.5 mM | |
2 | sodium acetate | [U-100% 2H] | 100 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | natural abundance | 10 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_34044_5lwc.nef |
Input source #2: Coordindates | 5lwc.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 | 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 (Å) |
---|---|---|---|---|
1:1:FME:C | 1:2:ALA:N | unknown | unknown | n/a |
Non-standard residues
Chain_ID | Seq_ID | Comp_ID | Chem_comp_name | Experimental evidences |
---|---|---|---|---|
A | 1 | FME | N-FORMYLMETHIONINE | Assigned chemical shifts, Coordinates |
Sequence alignments
--------10--------20--------30--------40--------50 XAGLLRFLLSKGRALYNWAKSHVGKVWEWLKSGATYEQIKEWIENALGWR |||||||||||||||||||||||||||||||||||||||||||||||||| XAGLLRFLLSKGRALYNWAKSHVGKVWEWLKSGATYEQIKEWIENALGWR
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 50 | 0 | 0 | 100.0 |
Content subtype: combined_34044_5lwc.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50 XAGLLRFLLSKGRALYNWAKSHVGKVWEWLKSGATYEQIKEWIENALGWR |||||||||||||||||||||||||||||||||||||||||||||||||| XAGLLRFLLSKGRALYNWAKSHVGKVWEWLKSGATYEQIKEWIENALGWR
Comp_index_ID | Comp_ID |
---|---|
1 | FME |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 321 | 299 | 93.1 |
13C chemical shifts | 240 | 223 | 92.9 |
15N chemical shifts | 60 | 54 | 90.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 103 | 101 | 98.1 |
13C chemical shifts | 98 | 90 | 91.8 |
15N chemical shifts | 49 | 49 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 218 | 198 | 90.8 |
13C chemical shifts | 142 | 133 | 93.7 |
15N chemical shifts | 11 | 5 | 45.5 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 28 | 27 | 96.4 |
13C chemical shifts | 28 | 27 | 96.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 45 | 37 | 82.2 |
13C chemical shifts | 40 | 33 | 82.5 |
15N chemical shifts | 5 | 5 | 100.0 |
Covalent bonds
Distance restraints
--------10--------20--------30--------40--------50 XAGLLRFLLSKGRALYNWAKSHVGKVWEWLKSGATYEQIKEWIENALGWR ||||||||||||||||||||||||||||||||||||||||||||||||| .AGLLRFLLSKGRALYNWAKSHVGKVWEWLKSGATYEQIKEWIENALGWR
Dihedral angle restraints
--------10--------20--------30--------40--------50 XAGLLRFLLSKGRALYNWAKSHVGKVWEWLKSGATYEQIKEWIENALGWR |||||||||| ||||||||||||||||||||||||||||||||||| .AGLLRFLLSK.RALYNWAKSHVGKVWEWLKSGATYEQIKEWIENAL --------10--------20--------30--------40-------