Solution structure of decorin binding protein B from Borrelia burgdorferi
SSIGLVERTN AALESSSKDL KNKILKIKKE ATGKGVLFEA FTGLKTGSKV TSGGLALREA KVQAIVETGK FLKIIEEEAL KLKETGNSGQ FLAMFDLMLE VVESLEDVGI IGLKARVLEE SKNNPINTAE RLLAAKAQIE NQLKVVKEKQ NIENGGEKKN NKSKKKK
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 85.6 % (1695 of 1979) | 78.0 % (813 of 1042) | 93.6 % (707 of 755) | 96.2 % (175 of 182) |
Backbone | 96.6 % (966 of 1000) | 95.1 % (330 of 347) | 97.3 % (474 of 487) | 97.6 % (162 of 166) |
Sidechain | 77.6 % (878 of 1132) | 69.5 % (483 of 695) | 90.7 % (382 of 421) | 81.3 % (13 of 16) |
Aromatic | 16.0 % (8 of 50) | 32.0 % (8 of 25) | 0.0 % (0 of 25) | |
Methyl | 97.6 % (207 of 212) | 97.2 % (103 of 106) | 98.1 % (104 of 106) |
1. DBPB
SSIGLVERTN AALESSSKDL KNKILKIKKE ATGKGVLFEA FTGLKTGSKV TSGGLALREA KVQAIVETGK FLKIIEEEAL KLKETGNSGQ FLAMFDLMLE VVESLEDVGI IGLKARVLEE SKNNPINTAE RLLAAKAQIE NQLKVVKEKQ NIENGGEKKN NKSKKKKSolvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | DBPB | [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 |
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 | DBPB | [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 | DBPB | [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 | DBPB | [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 | DBPB | [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 | DBPB | [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 | DBPB | [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 | DBPB | [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 | DBPB | [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 | DBPB | [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_25266_2mvg.nef |
Input source #2: Coordindates | 2mvg.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 | None |
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)
NoneNon-standard residues
NoneSequence alignments
--------30--------40--------50--------60--------70--------80--------90-------100-------110-------120 SSIGLVERTNAALESSSKDLKNKILKIKKEATGKGVLFEAFTGLKTGSKVTSGGLALREAKVQAIVETGKFLKIIEEEALKLKETGNSGQFLAMFDLMLE |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| SSIGLVERTNAALESSSKDLKNKILKIKKEATGKGVLFEAFTGLKTGSKVTSGGLALREAKVQAIVETGKFLKIIEEEALKLKETGNSGQFLAMFDLMLE --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------130-------140-------150-------160-------170-------180------- VVESLEDVGIIGLKARVLEESKNNPINTAERLLAAKAQIENQLKVVKEKQNIENGGEKKNNKSKKKK ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| VVESLEDVGIIGLKARVLEESKNNPINTAERLLAAKAQIENQLKVVKEKQNIENGGEKKNNKSKKKK -------110-------120-------130-------140-------150-------160-------
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 167 | 0 | 0 | 100.0 |
Content subtype: combined_25266_2mvg.nef
Assigned chemical shifts
--------30--------40--------50--------60--------70--------80--------90-------100-------110-------120 SSIGLVERTNAALESSSKDLKNKILKIKKEATGKGVLFEAFTGLKTGSKVTSGGLALREAKVQAIVETGKFLKIIEEEALKLKETGNSGQFLAMFDLMLE ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .SIGLVERTNAALESSSKDLKNKILKIKKEATGKGVLFEAFTGLKTGSKVTSGGLALREAKVQAIVETGKFLKIIEEEALKLKETGNSGQFLAMFDLMLE -------130-------140-------150-------160-------170-------180------- VVESLEDVGIIGLKARVLEESKNNPINTAERLLAAKAQIENQLKVVKEKQNIENGGEKKNNKSKKKK ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| VVESLEDVGIIGLKARVLEESKNNPINTAERLLAAKAQIENQLKVVKEKQNIENGGEKKNNKSKKKK
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 1042 | 788 | 75.6 |
13C chemical shifts | 755 | 711 | 94.2 |
15N chemical shifts | 186 | 173 | 93.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 347 | 332 | 95.7 |
13C chemical shifts | 334 | 326 | 97.6 |
15N chemical shifts | 166 | 161 | 97.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 695 | 456 | 65.6 |
13C chemical shifts | 421 | 385 | 91.4 |
15N chemical shifts | 20 | 12 | 60.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 108 | 108 | 100.0 |
13C chemical shifts | 108 | 108 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 25 | 8 | 32.0 |
13C chemical shifts | 25 | 0 | 0.0 |
Distance restraints
--------30--------40--------50--------60--------70--------80--------90-------100-------110-------120 SSIGLVERTNAALESSSKDLKNKILKIKKEATGKGVLFEAFTGLKTGSKVTSGGLALREAKVQAIVETGKFLKIIEEEALKLKETGNSGQFLAMFDLMLE ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .SIGLVERTNAALESSSKDLKNKILKIKKEATGKGVLFEAFTGLKTGSKVTSGGLALREAKVQAIVETGKFLKIIEEEALKLKETGNSGQFLAMFDLMLE -------130-------140-------150-------160-------170-------180------- VVESLEDVGIIGLKARVLEESKNNPINTAERLLAAKAQIENQLKVVKEKQNIENGGEKKNNKSKKKK |||||||||||||||||||||||||||||||||||||||||||||||||||||| |||| ||||| VVESLEDVGIIGLKARVLEESKNNPINTAERLLAAKAQIENQLKVVKEKQNIEN..EKKN..SKKKK
--------30--------40--------50--------60--------70--------80--------90-------100-------110-------120 SSIGLVERTNAALESSSKDLKNKILKIKKEATGKGVLFEAFTGLKTGSKVTSGGLALREAKVQAIVETGKFLKIIEEEALKLKETGNSGQFLAMFDLMLE || | ||||||||||||||||||| || |||||||| ||||| ||||| |||| ||||||||||||||||||||||||||| ||||||||||||| ....LV.R.NAALESSSKDLKNKILKIK..AT.KGVLFEAF.GLKTG.KVTSG.LALR.AKVQAIVETGKFLKIIEEEALKLKETG.SGQFLAMFDLMLE --------30--------40--------50--------60--------70--------80--------90-------100-------110-------120 -------130-------140-------150-------160-------170-------180------- VVESLEDVGIIGLKARVLEESKNNPINTAERLLAAKAQIENQLKVVKEKQNIENGGEKKNNKSKKKK ||||||||| ||||||||| ||||||||||||||||||||||||||| ||||| VVESLEDVG.IGLKARVLE.SKNNPINTAERLLAAKAQIENQLKVVK.KQNIE -------130-------140-------150-------160-------170---
Dihedral angle restraints
--------30--------40--------50--------60--------70--------80--------90-------100-------110-------120 SSIGLVERTNAALESSSKDLKNKILKIKKEATGKGVLFEAFTGLKTGSKVTSGGLALREAKVQAIVETGKFLKIIEEEALKLKETGNSGQFLAMFDLMLE ||| ||||||||||||||||||||||||||||||||| ||||||||||||||||||||||||||||||||||||||||||||||||||||||| ..IGL...TNAALESSSKDLKNKILKIKKEATGKGVLFEAF....TGSKVTSGGLALREAKVQAIVETGKFLKIIEEEALKLKETGNSGQFLAMFDLMLE --------30--------40--------50--------60--------70--------80--------90-------100-------110-------120 -------130-------140-------150-------160-------170-------180------- VVESLEDVGIIGLKARVLEESKNNPINTAERLLAAKAQIENQLKVVKEKQNIENGGEKKNNKSKKKK ||||||||||| |||||||||||| |||||||||||||||||||||| |||| VVESLEDVGII.LKARVLEESKNN.....ERLLAAKAQIENQLKVVKEKQN........NNKS -------130-------140-------150-------160-------170-------180---