Structure of decorin binding protein A from strain N40 of Borrelia burgdorferi
GLKGETKIIL ERSAKDITDE INKIKKDAAD NNVNFAAFTD SETGSKVSEN SFILEAKVRA TTVAEKFVTA IEGEATKLKK TGSSGEFSAM YNMMLEVSGP LEELGVLRMT KTVTDAAEQH PTTTAEGILE IAKIMKTKLQ RVHTKNYCAL EKKKNPNFTD EKCKNN
ID | Type | Value order | Atom ID 1 | Atom ID 2 |
---|---|---|---|---|
1 | disulfide | sing | 1:CYS148:SG | 1:CYS163:SG |
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 63.5 % (1213 of 1911) | 59.2 % (589 of 995) | 63.0 % (466 of 740) | 89.8 % (158 of 176) |
Backbone | 82.4 % (816 of 990) | 94.4 % (319 of 338) | 69.9 % (342 of 489) | 95.1 % (155 of 163) |
Sidechain | 51.0 % (550 of 1078) | 41.1 % (270 of 657) | 67.9 % (277 of 408) | 23.1 % (3 of 13) |
Aromatic | 11.9 % (10 of 84) | 16.7 % (7 of 42) | 7.1 % (3 of 42) | |
Methyl | 80.9 % (152 of 188) | 80.9 % (76 of 94) | 80.9 % (76 of 94) |
1. DBPA
GLKGETKIIL ERSAKDITDE INKIKKDAAD NNVNFAAFTD SETGSKVSEN SFILEAKVRA TTVAEKFVTA IEGEATKLKK TGSSGEFSAM YNMMLEVSGP LEELGVLRMT KTVTDAAEQH PTTTAEGILE IAKIMKTKLQ RVHTKNYCAL EKKKNPNFTD EKCKNNSolvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | DBPA | [U-100% 13C; U-100% 15N] | 0.8 mM | |
2 | sodium phosphate | natural abundance | 50 mM | |
3 | sodium chloride | natural abundance | 150 mM | |
4 | H2O | natural abundance | 95 % | |
5 | D2O | natural abundance | 5 % |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 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 | 0.0 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 | 0.0 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 |
Varian INOVA - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | DBPA | [U-100% 13C; U-100% 15N] | 0.8 mM | |
2 | sodium phosphate | natural abundance | 50 mM | |
3 | sodium chloride | natural abundance | 150 mM | |
4 | H2O | natural abundance | 95 % | |
5 | D2O | natural abundance | 5 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | DBPA | [U-100% 13C; U-100% 15N] | 0.8 mM | |
2 | sodium phosphate | natural abundance | 50 mM | |
3 | sodium chloride | natural abundance | 150 mM | |
4 | H2O | natural abundance | 95 % | |
5 | D2O | natural abundance | 5 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | DBPA | [U-100% 13C; U-100% 15N] | 0.8 mM | |
2 | sodium phosphate | natural abundance | 50 mM | |
3 | sodium chloride | natural abundance | 150 mM | |
4 | H2O | natural abundance | 95 % | |
5 | D2O | natural abundance | 5 % |
Varian INOVA - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | DBPA | [U-100% 13C; U-100% 15N] | 0.8 mM | |
2 | sodium phosphate | natural abundance | 50 mM | |
3 | sodium chloride | natural abundance | 150 mM | |
4 | H2O | natural abundance | 95 % | |
5 | D2O | natural abundance | 5 % |
Varian INOVA - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | DBPA | [U-100% 13C; U-100% 15N] | 0.8 mM | |
2 | sodium phosphate | natural abundance | 50 mM | |
3 | sodium chloride | natural abundance | 150 mM | |
4 | H2O | natural abundance | 95 % | |
5 | D2O | natural abundance | 5 % |
Varian INOVA - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | DBPA | [U-100% 13C; U-100% 15N] | 0.8 mM | |
2 | sodium phosphate | natural abundance | 50 mM | |
3 | sodium chloride | natural abundance | 150 mM | |
4 | H2O | natural abundance | 95 % | |
5 | D2O | natural abundance | 5 % |
Varian INOVA - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | DBPA | [U-100% 13C; U-100% 15N] | 0.8 mM | |
2 | sodium phosphate | natural abundance | 50 mM | |
3 | sodium chloride | natural abundance | 150 mM | |
4 | H2O | natural abundance | 95 % | |
5 | D2O | natural abundance | 5 % |
Varian INOVA - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | DBPA | [U-100% 13C; U-100% 15N] | 0.8 mM | |
2 | sodium phosphate | natural abundance | 50 mM | |
3 | sodium chloride | natural abundance | 150 mM | |
4 | H2O | natural abundance | 95 % | |
5 | D2O | natural abundance | 5 % |
Varian INOVA - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | DBPA | [U-100% 13C; U-100% 15N] | 0.8 mM | |
2 | sodium phosphate | natural abundance | 50 mM | |
3 | sodium chloride | natural abundance | 150 mM | |
4 | H2O | natural abundance | 95 % | |
5 | D2O | natural abundance | 5 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_25156_2mtc.nef |
Input source #2: Coordindates | 2mtc.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:176:CYS:SG | A:191:CYS:SG | oxidized, CA 58.8, CB 39.3 ppm | oxidized, CA 52.8, CB 38.3 ppm | 2.017 |
Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)
NoneNon-standard residues
NoneSequence alignments
-30-------40--------50--------60--------70--------80--------90-------100-------110-------120-------1 GLKGETKIILERSAKDITDEINKIKKDAADNNVNFAAFTDSETGSKVSENSFILEAKVRATTVAEKFVTAIEGEATKLKKTGSSGEFSAMYNMMLEVSGP |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GLKGETKIILERSAKDITDEINKIKKDAADNNVNFAAFTDSETGSKVSENSFILEAKVRATTVAEKFVTAIEGEATKLKKTGSSGEFSAMYNMMLEVSGP --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 30-------140-------150-------160-------170-------180-------190---- LEELGVLRMTKTVTDAAEQHPTTTAEGILEIAKIMKTKLQRVHTKNYCALEKKKNPNFTDEKCKNN |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| LEELGVLRMTKTVTDAAEQHPTTTAEGILEIAKIMKTKLQRVHTKNYCALEKKKNPNFTDEKCKNN -------110-------120-------130-------140-------150-------160------
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 166 | 0 | 0 | 100.0 |
Content subtype: combined_25156_2mtc.nef
Assigned chemical shifts
-30-------40--------50--------60--------70--------80--------90-------100-------110-------120-------1 GLKGETKIILERSAKDITDEINKIKKDAADNNVNFAAFTDSETGSKVSENSFILEAKVRATTVAEKFVTAIEGEATKLKKTGSSGEFSAMYNMMLEVSGP ||||||||||||||||||||||||||||||||||||||||||||| |||||||||||||||||||||||||||||||||||||||||||||||||||||| GLKGETKIILERSAKDITDEINKIKKDAADNNVNFAAFTDSETGS.VSENSFILEAKVRATTVAEKFVTAIEGEATKLKKTGSSGEFSAMYNMMLEVSGP 30-------140-------150-------160-------170-------180-------190---- LEELGVLRMTKTVTDAAEQHPTTTAEGILEIAKIMKTKLQRVHTKNYCALEKKKNPNFTDEKCKNN |||||| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||| LEELGV..MTKTVTDAAEQHPTTTAEGILEIAKIMKTKLQRVHTKNYCALEKKKNPNFTDEKCKNN
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 995 | 517 | 52.0 |
13C chemical shifts | 740 | 427 | 57.7 |
15N chemical shifts | 180 | 156 | 86.7 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 338 | 316 | 93.5 |
13C chemical shifts | 332 | 163 | 49.1 |
15N chemical shifts | 163 | 154 | 94.5 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 657 | 201 | 30.6 |
13C chemical shifts | 408 | 264 | 64.7 |
15N chemical shifts | 17 | 2 | 11.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 99 | 73 | 73.7 |
13C chemical shifts | 99 | 74 | 74.7 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 42 | 0 | 0.0 |
13C chemical shifts | 42 | 0 | 0.0 |
Covalent bonds
Distance restraints
-30-------40--------50--------60--------70--------80--------90-------100-------110-------120-------1 GLKGETKIILERSAKDITDEINKIKKDAADNNVNFAAFTDSETGSKVSENSFILEAKVRATTVAEKFVTAIEGEATKLKKTGSSGEFSAMYNMMLEVSGP ||| ||||||||||||||||||||||||||||||||||||||| |||| ||||||||||||||||||||||||||||||||||||||||||||||||| GLK.ETKIILERSAKDITDEINKIKKDAADNNVNFAAFTDSET...VSEN.FILEAKVRATTVAEKFVTAIEGEATKLKKTGSSGEFSAMYNMMLEVSGP 30-------140-------150-------160-------170-------180-------190---- LEELGVLRMTKTVTDAAEQHPTTTAEGILEIAKIMKTKLQRVHTKNYCALEKKKNPNFTDEKCKNN ||||||| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||| LEELGVL.MTKTVTDAAEQHPTTTAEGILEIAKIMKTKLQRVHTKNYCALEKKKNPNFTDEKCKNN
Dihedral angle restraints
-30-------40--------50--------60--------70--------80--------90-------100-------110-------120-------1 GLKGETKIILERSAKDITDEINKIKKDAADNNVNFAAFTDSETGSKVSENSFILEAKVRATTVAEKFVTAIEGEATKLKKTGSSGEFSAMYNMMLEVSGP ||||||||||||||||||||||||||||||||||||||| ||||||||||||||||||||||||||| ||||||||||||||||||||||| .LKGETKIILERSAKDITDEINKIKKDAADNNVNFAAFTD.........NSFILEAKVRATTVAEKFVTAIEGEAT.LKKTGSSGEFSAMYNMMLEVSGP 30-------140-------150-------160-------170-------180-------190---- LEELGVLRMTKTVTDAAEQHPTTTAEGILEIAKIMKTKLQRVHTKNYCALEKKKNPNFTDEKCKNN ||||| ||||||||||| ||||||||||||||||||||||||||||||||||||||||||| LEELG...MTKTVTDAAEQ....TAEGILEIAKIMKTKLQRVHTKNYCALEKKKNPNFTDEKCKNN