Strcucture of Decorin Binding Protein A from strain PBr of Borrelia garinii
GLTGETKIRL ESSAQEIKDE INKIKANAKK EGVKFEAFTN TQTGSKISEK PEFILKAKIK AIQVAERFVK AIKEEAEKLK KSGSSGAFSA MYDLMIDVSK PLEEIGIQKM TGTVKEAAQK TPATTADGII AIAQAMEDKL NNVNKKQHDA LKNLKEKAKT ATTT
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 87.4 % (1681 of 1923) | 81.7 % (825 of 1010) | 94.0 % (694 of 738) | 92.6 % (162 of 175) |
Backbone | 97.1 % (950 of 978) | 96.7 % (323 of 334) | 96.9 % (468 of 483) | 98.8 % (159 of 161) |
Sidechain | 80.5 % (886 of 1100) | 74.4 % (503 of 676) | 92.7 % (380 of 410) | 21.4 % (3 of 14) |
Aromatic | 58.1 % (36 of 62) | 58.1 % (18 of 31) | 58.1 % (18 of 31) | |
Methyl | 100.0 % (190 of 190) | 100.0 % (95 of 95) | 100.0 % (95 of 95) |
1. entity
GLTGETKIRL ESSAQEIKDE INKIKANAKK EGVKFEAFTN TQTGSKISEK PEFILKAKIK AIQVAERFVK AIKEEAEKLK KSGSSGAFSA MYDLMIDVSK PLEEIGIQKM TGTVKEAAQK TPATTADGII AIAQAMEDKL NNVNKKQHDA LKNLKEKAKT ATTTSolvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PBr | [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 | PBr | [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 | PBr | [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 | PBr | [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 | PBr | [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 | PBr | [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 | PBr | [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 | PBr | [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 | PBr | [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 | PBr | [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_25157_2mtd.nef |
Input source #2: Coordindates | 2mtd.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- GLTGETKIRLESSAQEIKDEINKIKANAKKEGVKFEAFTNTQTGSKISEKPEFILKAKIKAIQVAERFVKAIKEEAEKLKKSGSSGAFSAMYDLMIDVSK |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GLTGETKIRLESSAQEIKDEINKIKANAKKEGVKFEAFTNTQTGSKISEKPEFILKAKIKAIQVAERFVKAIKEEAEKLKKSGSSGAFSAMYDLMIDVSK --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 ------130-------140-------150-------160-------170-------180----- PLEEIGIQKMTGTVKEAAQKTPATTADGIIAIAQAMEDKLNNVNKKQHDALKNLKEKAKTATTT |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| PLEEIGIQKMTGTVKEAAQKTPATTADGIIAIAQAMEDKLNNVNKKQHDALKNLKEKAKTATTT -------110-------120-------130-------140-------150-------160----
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 164 | 0 | 0 | 100.0 |
Content subtype: combined_25157_2mtd.nef
Assigned chemical shifts
-------30--------40--------50--------60--------70--------80--------90-------100-------110-------120- GLTGETKIRLESSAQEIKDEINKIKANAKKEGVKFEAFTNTQTGSKISEKPEFILKAKIKAIQVAERFVKAIKEEAEKLKKSGSSGAFSAMYDLMIDVSK |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GLTGETKIRLESSAQEIKDEINKIKANAKKEGVKFEAFTNTQTGSKISEKPEFILKAKIKAIQVAERFVKAIKEEAEKLKKSGSSGAFSAMYDLMIDVSK ------130-------140-------150-------160-------170-------180----- PLEEIGIQKMTGTVKEAAQKTPATTADGIIAIAQAMEDKLNNVNKKQHDALKNLKEKAKTATTT |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| PLEEIGIQKMTGTVKEAAQKTPATTADGIIAIAQAMEDKLNNVNKKQHDALKNLKEKAKTATTT
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 1010 | 781 | 77.3 |
13C chemical shifts | 738 | 682 | 92.4 |
15N chemical shifts | 177 | 155 | 87.6 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 334 | 323 | 96.7 |
13C chemical shifts | 328 | 310 | 94.5 |
15N chemical shifts | 161 | 155 | 96.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 676 | 458 | 67.8 |
13C chemical shifts | 410 | 372 | 90.7 |
15N chemical shifts | 16 | 0 | 0.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 99 | 96 | 97.0 |
13C chemical shifts | 99 | 98 | 99.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 31 | 12 | 38.7 |
13C chemical shifts | 31 | 12 | 38.7 |
Distance restraints
-------30--------40--------50--------60--------70--------80--------90-------100-------110-------120- GLTGETKIRLESSAQEIKDEINKIKANAKKEGVKFEAFTNTQTGSKISEKPEFILKAKIKAIQVAERFVKAIKEEAEKLKKSGSSGAFSAMYDLMIDVSK |||||||||| | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GLTGETKIRL.S.AQEIKDEINKIKANAKKEGVKFEAFTNTQTGSKISEKPEFILKAKIKAIQVAERFVKAIKEEAEKLKKSGSSGAFSAMYDLMIDVSK -------30--------40--------50--------60--------70--------80--------90-------100-------110-------120- ------130-------140-------150-------160-------170-------180----- PLEEIGIQKMTGTVKEAAQKTPATTADGIIAIAQAMEDKLNNVNKKQHDALKNLKEKAKTATTT |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| PLEEIGIQKMTGTVKEAAQKTPATTADGIIAIAQAMEDKLNNVNKKQHDALKNLKEKAKTAT ------130-------140-------150-------160-------170-------180---
Dihedral angle restraints
-------30--------40--------50--------60--------70--------80--------90-------100-------110-------120- GLTGETKIRLESSAQEIKDEINKIKANAKKEGVKFEAFTNTQTGSKISEKPEFILKAKIKAIQVAERFVKAIKEEAEKLKKSGSSGAFSAMYDLMIDVSK |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GLTGETKIRLESSAQEIKDEINKIKANAKKEGVKFEAFTNTQTGSKISEKPEFILKAKIKAIQVAERFVKAIKEEAEKLKKSGSSGAFSAMYDLMIDVSK -------30--------40--------50--------60--------70--------80--------90-------100-------110-------120- ------130-------140-------150-------160-------170-------180----- PLEEIGIQKMTGTVKEAAQKTPATTADGIIAIAQAMEDKLNNVNKKQHDALKNLKEKAKTATTT |||||||||||||||||||||||||||||||||||||||||||||||||||||||||| |||| PLEEIGIQKMTGTVKEAAQKTPATTADGIIAIAQAMEDKLNNVNKKQHDALKNLKEKA.TATT ------130-------140-------150-------160-------170-------180----