NMR STRUCTURE OF YERSINIA PESTIS AIL (ATTACHMENT INVASION LOCUS) IN DECYLPHOSPHOCHOLINE MICELLES
EGESSISIGY AQSRVKEDGY KLDKNPRGFN LKYRYEFNND WGVIGSFAQT RRGFEESVDG FKLIDGDFKY YSVTAGPVFR INEYVSLYGL LGAGHGKAKF SSIFGQSESR SKTSLAYGAG LQFNPHPNFV IDASYEYSKL DDVKVGTWML GAGYRF
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 37.4 % (684 of 1828) | 23.3 % (221 of 948) | 44.1 % (315 of 715) | 89.7 % (148 of 165) |
Backbone | 66.1 % (613 of 928) | 52.1 % (171 of 328) | 66.1 % (296 of 448) | 96.1 % (146 of 152) |
Sidechain | 19.4 % (201 of 1036) | 8.1 % (50 of 620) | 37.0 % (149 of 403) | 15.4 % (2 of 13) |
Aromatic | 4.0 % (10 of 248) | 4.0 % (5 of 124) | 4.1 % (5 of 122) | 0.0 % (0 of 2) |
Methyl | 16.2 % (21 of 130) | 12.3 % (8 of 65) | 20.0 % (13 of 65) |
1. ATTACHMENT INVASION LOCUS PROTEIN
EGESSISIGY AQSRVKEDGY KLDKNPRGFN LKYRYEFNND WGVIGSFAQT RRGFEESVDG FKLIDGDFKY YSVTAGPVFR INEYVSLYGL LGAGHGKAKF SSIFGQSESR SKTSLAYGAG LQFNPHPNFV IDASYEYSKL DDVKVGTWML GAGYRFSolvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 K, pH 6.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | ATTACHMENT INVASION LOCUS PROTEIN | [U-13C; U-15N] | 0.5 mM | |
2 | potassium phosphate | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 5 mM | |
4 | decylphosphocholine | natural abundance | 170 mM | |
5 | H2O | natural abundance | 95 % | |
6 | 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 |
Bruker Avance - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 K, pH 6.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | ATTACHMENT INVASION LOCUS PROTEIN | [U-13C; U-15N] | 0.5 mM | |
2 | potassium phosphate | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 5 mM | |
4 | decylphosphocholine | natural abundance | 170 mM | |
5 | H2O | natural abundance | 95 % | |
6 | D2O | natural abundance | 5 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 K, pH 6.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | ATTACHMENT INVASION LOCUS PROTEIN | [U-13C; U-15N] | 0.5 mM | |
2 | potassium phosphate | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 5 mM | |
4 | decylphosphocholine | natural abundance | 170 mM | |
5 | H2O | natural abundance | 95 % | |
6 | D2O | natural abundance | 5 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 K, pH 6.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | ATTACHMENT INVASION LOCUS PROTEIN | [U-13C; U-15N] | 0.5 mM | |
2 | potassium phosphate | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 5 mM | |
4 | decylphosphocholine | natural abundance | 170 mM | |
5 | H2O | natural abundance | 95 % | |
6 | D2O | natural abundance | 5 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 K, pH 6.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | ATTACHMENT INVASION LOCUS PROTEIN | [U-13C; U-15N] | 0.5 mM | |
2 | potassium phosphate | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 5 mM | |
4 | decylphosphocholine | natural abundance | 170 mM | |
5 | H2O | natural abundance | 95 % | |
6 | D2O | natural abundance | 5 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_25281_2n2m.nef |
Input source #2: Coordindates | 2n2m.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
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 EGESSISIGYAQSRVKEDGYKLDKNPRGFNLKYRYEFNNDWGVIGSFAQTRRGFEESVDGFKLIDGDFKYYSVTAGPVFRINEYVSLYGLLGAGHGKAKF |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| EGESSISIGYAQSRVKEDGYKLDKNPRGFNLKYRYEFNNDWGVIGSFAQTRRGFEESVDGFKLIDGDFKYYSVTAGPVFRINEYVSLYGLLGAGHGKAKF -------110-------120-------130-------140-------150------ SSIFGQSESRSKTSLAYGAGLQFNPHPNFVIDASYEYSKLDDVKVGTWMLGAGYRF |||||||||||||||||||||||||||||||||||||||||||||||||||||||| SSIFGQSESRSKTSLAYGAGLQFNPHPNFVIDASYEYSKLDDVKVGTWMLGAGYRF
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 156 | 0 | 0 | 100.0 |
Content subtype: combined_25281_2n2m.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 EGESSISIGYAQSRVKEDGYKLDKNPRGFNLKYRYEFNNDWGVIGSFAQTRRGFEESVDGFKLIDGDFKYYSVTAGPVFRINEYVSLYGLLGAGHGKAKF |||||||||||||||||||||||||||||||||| |||||||||||||||||||||||||||||||||||||||||||| |||||||||||||||| .GESSISIGYAQSRVKEDGYKLDKNPRGFNLKYRY...NDWGVIGSFAQTRRGFEESVDGFKLIDGDFKYYSVTAGPVFRIN..VSLYGLLGAGHGKAKF -------110-------120-------130-------140-------150------ SSIFGQSESRSKTSLAYGAGLQFNPHPNFVIDASYEYSKLDDVKVGTWMLGAGYRF |||||||||||||||||||||||||||||||||||||||||||||||||||||||| SSIFGQSESRSKTSLAYGAGLQFNPHPNFVIDASYEYSKLDDVKVGTWMLGAGYRF
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 948 | 146 | 15.4 |
13C chemical shifts | 715 | 280 | 39.2 |
15N chemical shifts | 173 | 146 | 84.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 328 | 146 | 44.5 |
13C chemical shifts | 312 | 150 | 48.1 |
15N chemical shifts | 152 | 146 | 96.1 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 620 | 0 | 0.0 |
13C chemical shifts | 403 | 130 | 32.3 |
15N chemical shifts | 21 | 0 | 0.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 66 | 0 | 0.0 |
13C chemical shifts | 66 | 9 | 13.6 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 124 | 0 | 0.0 |
13C chemical shifts | 122 | 0 | 0.0 |
15N chemical shifts | 2 | 0 | 0.0 |
Distance restraints
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 EGESSISIGYAQSRVKEDGYKLDKNPRGFNLKYRYEFNNDWGVIGSFAQTRRGFEESVDGFKLIDGDFKYYSVTAGPVFRINEYVSLYGLLGAGHGKAKF ||||||||||||||||| |||||||||||||||| |||||||||||||||||||||| ||||||||||||||||| ||||||||||||||||| .GESSISIGYAQSRVKED..KLDKNPRGFNLKYRYE...DWGVIGSFAQTRRGFEESVDGF....GDFKYYSVTAGPVFRIN.YVSLYGLLGAGHGKAKF -------110-------120-------130-------140-------150------ SSIFGQSESRSKTSLAYGAGLQFNPHPNFVIDASYEYSKLDDVKVGTWMLGAGYRF |||||||||||||||||| ||||||||||||||||||||||||||||||||||||| SSIFGQSESRSKTSLAYG.GLQFNPHPNFVIDASYEYSKLDDVKVGTWMLGAGYRF