Solution structure of the lantibiotic self-resistance lipoprotein MlbQ from Microbispora ATCC PTA-5024
HHHHHHSSGL VPRGSGMKET AAAKFERQHM DSPDLGTDDD DKTGGGRADP AHRSPVPLPS PTSNKQDISE ANLAYLWPLT VDHGTIECLP SDNAVFVAPD GTTYALNDRA EKAGHPPITP IRAKGSGGGY ISLGALLSTT LNLCGKG
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 68.0 % (1066 of 1567) | 67.2 % (544 of 809) | 68.5 % (422 of 616) | 70.4 % (100 of 142) |
Backbone | 68.5 % (586 of 856) | 66.4 % (198 of 298) | 69.6 % (295 of 424) | 69.4 % (93 of 134) |
Sidechain | 68.8 % (579 of 841) | 67.7 % (346 of 511) | 70.2 % (226 of 322) | 87.5 % (7 of 8) |
Aromatic | 44.8 % (43 of 96) | 66.7 % (32 of 48) | 21.3 % (10 of 47) | 100.0 % (1 of 1) |
Methyl | 84.5 % (120 of 142) | 84.5 % (60 of 71) | 84.5 % (60 of 71) |
1. MlbQ
HHHHHHSSGL VPRGSGMKET AAAKFERQHM DSPDLGTDDD DKTGGGRADP AHRSPVPLPS PTSNKQDISE ANLAYLWPLT VDHGTIECLP SDNAVFVAPD GTTYALNDRA EKAGHPPITP IRAKGSGGGY ISLGALLSTT LNLCGKGSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 8.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | MlbQ | [U-100% 15N] | 0.5 mM | |
2 | TRIS | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 250 mM | |
4 | H2O | natural abundance | 90 % | |
5 | D2O | natural abundance | 10 % |
Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 8.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | MlbQ | [U-100% 13C; U-100% 15N] | 0.5 mM | |
7 | TRIS | natural abundance | 20 mM | |
8 | sodium chloride | natural abundance | 250 mM | |
9 | H2O | natural abundance | 90 % | |
10 | D2O | natural abundance | 10 % |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 2.6 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 | 2.6 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 | 2.6 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 | 2.6 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 |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 8.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | MlbQ | [U-100% 13C; U-100% 15N] | 0.5 mM | |
7 | TRIS | natural abundance | 20 mM | |
8 | sodium chloride | natural abundance | 250 mM | |
9 | H2O | natural abundance | 90 % | |
10 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 8.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | MlbQ | [U-100% 13C; U-100% 15N] | 0.5 mM | |
7 | TRIS | natural abundance | 20 mM | |
8 | sodium chloride | natural abundance | 250 mM | |
9 | H2O | natural abundance | 90 % | |
10 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 8.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | MlbQ | [U-100% 13C; U-100% 15N] | 0.5 mM | |
7 | TRIS | natural abundance | 20 mM | |
8 | sodium chloride | natural abundance | 250 mM | |
9 | H2O | natural abundance | 90 % | |
10 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 8.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | MlbQ | [U-100% 13C; U-100% 15N] | 0.5 mM | |
7 | TRIS | natural abundance | 20 mM | |
8 | sodium chloride | natural abundance | 250 mM | |
9 | H2O | natural abundance | 90 % | |
10 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 8.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | MlbQ | [U-100% 13C; U-100% 15N] | 0.5 mM | |
7 | TRIS | natural abundance | 20 mM | |
8 | sodium chloride | natural abundance | 250 mM | |
9 | H2O | natural abundance | 90 % | |
10 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 8.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | MlbQ | [U-100% 15N] | 0.5 mM | |
2 | TRIS | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 250 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 8.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | MlbQ | [U-100% 13C; U-100% 15N] | 0.5 mM | |
7 | TRIS | natural abundance | 20 mM | |
8 | sodium chloride | natural abundance | 250 mM | |
9 | H2O | natural abundance | 90 % | |
10 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 8.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | MlbQ | [U-100% 15N] | 0.5 mM | |
2 | TRIS | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 250 mM | |
4 | H2O | natural abundance | 90 % | |
5 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 8.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | MlbQ | [U-100% 15N] | 0.5 mM | |
2 | TRIS | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 250 mM | |
4 | H2O | natural abundance | 90 % | |
5 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 8.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | MlbQ | [U-100% 13C; U-100% 15N] | 0.5 mM | |
7 | TRIS | natural abundance | 20 mM | |
8 | sodium chloride | natural abundance | 250 mM | |
9 | H2O | natural abundance | 90 % | |
10 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 8.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | MlbQ | [U-100% 15N] | 0.5 mM | |
2 | TRIS | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 250 mM | |
4 | H2O | natural abundance | 90 % | |
5 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 8.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | MlbQ | [U-100% 13C; U-100% 15N] | 0.5 mM | |
7 | TRIS | natural abundance | 20 mM | |
8 | sodium chloride | natural abundance | 250 mM | |
9 | H2O | natural abundance | 90 % | |
10 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 8.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | MlbQ | [U-100% 13C; U-100% 15N] | 0.5 mM | |
7 | TRIS | natural abundance | 20 mM | |
8 | sodium chloride | natural abundance | 250 mM | |
9 | H2O | natural abundance | 90 % | |
10 | D2O | natural abundance | 10 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_25277_2mvo.nef |
Input source #2: Coordindates | 2mvo.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 (Å) |
---|---|---|---|---|
A:82:CYS:SG | A:138:CYS:SG | oxidized, CA 54.24, CB 43.72 ppm | oxidized, CA 55.48, CB 41.2 ppm | 2.022 |
Other 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---- HHHHHHSSGLVPRGSGMKETAAAKFERQHMDSPDLGTDDDDKTGGGRADPAHRSPVPLPSPTSNKQDISEANLAYLWPLTVDHGTIECLPSDNAVFVAPD |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| HHHHHHSSGLVPRGSGMKETAAAKFERQHMDSPDLGTDDDDKTGGGRADPAHRSPVPLPSPTSNKQDISEANLAYLWPLTVDHGTIECLPSDNAVFVAPD --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 ---100-------110-------120-------130-------140- GTTYALNDRAEKAGHPPITPIRAKGSGGGYISLGALLSTTLNLCGKG ||||||||||||||||||||||||||||||||||||||||||||||| GTTYALNDRAEKAGHPPITPIRAKGSGGGYISLGALLSTTLNLCGKG -------110-------120-------130-------140-------
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 147 | 0 | 0 | 100.0 |
Content subtype: combined_25277_2mvo.nef
Assigned chemical shifts
--------------10--------20--------30--------40--------50--------60--------70--------80--------90---- HHHHHHSSGLVPRGSGMKETAAAKFERQHMDSPDLGTDDDDKTGGGRADPAHRSPVPLPSPTSNKQDISEANLAYLWPLTVDHGTIECLPSDNAVFVAPD |||| || ||||||| |||||||||||||||||||||||||||||||||||||| ................................PDLG.............PA...PVPLPSP.SNKQDISEANLAYLWPLTVDHGTIECLPSDNAVFVAPD ---100-------110-------120-------130-------140- GTTYALNDRAEKAGHPPITPIRAKGSGGGYISLGALLSTTLNLCGKG ||||||||||||||||||||||||| |||||||||||||||||| GTTYALNDRAEKAGHPPITPIRAKG....YISLGALLSTTLNLCGKG
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
13C chemical shifts | 616 | 347 | 56.3 |
1H chemical shifts | 809 | 461 | 57.0 |
15N chemical shifts | 148 | 82 | 55.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
13C chemical shifts | 294 | 156 | 53.1 |
1H chemical shifts | 298 | 166 | 55.7 |
15N chemical shifts | 134 | 74 | 55.2 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
13C chemical shifts | 322 | 191 | 59.3 |
1H chemical shifts | 511 | 295 | 57.7 |
15N chemical shifts | 14 | 8 | 57.1 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
13C chemical shifts | 73 | 56 | 76.7 |
1H chemical shifts | 73 | 56 | 76.7 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
13C chemical shifts | 47 | 0 | 0.0 |
1H chemical shifts | 48 | 25 | 52.1 |
15N chemical shifts | 1 | 1 | 100.0 |
Covalent bonds
Distance restraints
--------------10--------20--------30--------40--------50--------60--------70--------80--------90---- HHHHHHSSGLVPRGSGMKETAAAKFERQHMDSPDLGTDDDDKTGGGRADPAHRSPVPLPSPTSNKQDISEANLAYLWPLTVDHGTIECLPSDNAVFVAPD ||||||| |||||||||||||||||||||||||||||||||||||| ......................................................PVPLPSP.SNKQDISEANLAYLWPLTVDHGTIECLPSDNAVFVAPD --------------10--------20--------30--------40--------50--------60--------70--------80--------90---- ---100-------110-------120-------130-------140- GTTYALNDRAEKAGHPPITPIRAKGSGGGYISLGALLSTTLNLCGKG |||||||||||||||||||||||||| ||||||||||||||| GTTYALNDRAEKAGHPPITPIRAKGS...YISLGALLSTTLNLC ---100-------110-------120-------130--------
Dihedral angle restraints
--------------10--------20--------30--------40--------50--------60--------70--------80--------90---- HHHHHHSSGLVPRGSGMKETAAAKFERQHMDSPDLGTDDDDKTGGGRADPAHRSPVPLPSPTSNKQDISEANLAYLWPLTVDHGTIECLPSDNAVFVAPD |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| HHHHHHSSGLVPRGSGMKETAAAKFERQHMDSPDLGTDDDDKTGGGRADPAHRSPVPLPSPTSNKQDISEANLAYLWPLTVDHGTIECLPSDNAVFVAPD ---100-------110-------120-------130-------140- GTTYALNDRAEKAGHPPITPIRAKGSGGGYISLGALLSTTLNLCGKG ||||||||||||||||||||||||||||||||||||||||||||||| GTTYALNDRAEKAGHPPITPIRAKGSGGGYISLGALLSTTLNLCGKG