Backbone chemical shift assignments of holo-acyl carrier protein of Leishmania major
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 89.7 % (842 of 939) | 86.8 % (420 of 484) | 91.1 % (339 of 372) | 100.0 % (83 of 83) |
Backbone | 98.7 % (466 of 472) | 99.4 % (156 of 157) | 97.9 % (234 of 239) | 100.0 % (76 of 76) |
Sidechain | 83.3 % (455 of 546) | 80.7 % (264 of 327) | 86.8 % (184 of 212) | 100.0 % (7 of 7) |
Aromatic | 44.6 % (25 of 56) | 42.9 % (12 of 28) | 46.4 % (13 of 28) | |
Methyl | 91.1 % (102 of 112) | 96.4 % (54 of 56) | 85.7 % (48 of 56) |
1. acyl carrier protein polypetide
MNDVLTRVLE VVKNFEKVDA SKVTPESHFV KDLGLNSLDV VEVVFAIEQE FILDIPDHDA EKIQSIPDAV EYIAQNPMAKSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6.0 (±0.1), Details In sample protease inhibitor coocktail (from Sigma)was used to avoid protease degradation
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | acyl_carrier_protein_polypetide | natural abundance | 2 mM | |
2 | 4'-PHOSPHOPANTETHEINE | natural abundance | 2 mM | |
3 | sodium phosphate | [U-99% 13C; U-99% 15N] | 1.0 ~ 2.0 mM | |
4 | H2O | natural abundance | 90 % | |
5 | D2O | natural abundance | 10 % |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | external | indirect | 0.0 |
1H | DSS | methyl protons | 0.0 ppm | external | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | external | indirect | 0.0 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | external | indirect | 0.0 |
1H | DSS | methyl protons | 0.0 ppm | external | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | external | indirect | 0.0 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | external | indirect | 0.0 |
1H | DSS | methyl protons | 0.0 ppm | external | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | external | indirect | 0.0 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | external | indirect | 0.0 |
1H | DSS | methyl protons | 0.0 ppm | external | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | external | indirect | 0.0 |
Bruker Avance - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6.0 (±0.1), Details In sample protease inhibitor coocktail (from Sigma)was used to avoid protease degradation
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | acyl_carrier_protein_polypetide | natural abundance | 2 mM | |
2 | 4'-PHOSPHOPANTETHEINE | natural abundance | 2 mM | |
3 | sodium phosphate | [U-99% 13C; U-99% 15N] | 1.0 ~ 2.0 mM | |
4 | H2O | natural abundance | 90 % | |
5 | D2O | natural abundance | 10 % |
Bruker Avance - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6.0 (±0.1), Details In sample protease inhibitor coocktail (from Sigma)was used to avoid protease degradation
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | acyl_carrier_protein_polypetide | natural abundance | 2 mM | |
2 | 4'-PHOSPHOPANTETHEINE | natural abundance | 2 mM | |
3 | sodium phosphate | [U-99% 13C; U-99% 15N] | 1.0 ~ 2.0 mM | |
4 | H2O | natural abundance | 90 % | |
5 | D2O | natural abundance | 10 % |
Bruker Avance - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6.0 (±0.1), Details In sample protease inhibitor coocktail (from Sigma)was used to avoid protease degradation
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | acyl_carrier_protein_polypetide | natural abundance | 2 mM | |
2 | 4'-PHOSPHOPANTETHEINE | natural abundance | 2 mM | |
3 | sodium phosphate | [U-99% 13C; U-99% 15N] | 1.0 ~ 2.0 mM | |
4 | H2O | natural abundance | 90 % | |
5 | D2O | natural abundance | 10 % |
Bruker Avance - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6.0 (±0.1), Details In sample protease inhibitor coocktail (from Sigma)was used to avoid protease degradation
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | acyl_carrier_protein_polypetide | natural abundance | 2 mM | |
2 | 4'-PHOSPHOPANTETHEINE | natural abundance | 2 mM | |
3 | sodium phosphate | [U-99% 13C; U-99% 15N] | 1.0 ~ 2.0 mM | |
4 | H2O | natural abundance | 90 % | |
5 | D2O | natural abundance | 10 % |
Bruker Avance - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6.0 (±0.1), Details In sample protease inhibitor coocktail (from Sigma)was used to avoid protease degradation
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | acyl_carrier_protein_polypetide | natural abundance | 2 mM | |
2 | 4'-PHOSPHOPANTETHEINE | natural abundance | 2 mM | |
3 | sodium phosphate | [U-99% 13C; U-99% 15N] | 1.0 ~ 2.0 mM | |
4 | H2O | natural abundance | 90 % | |
5 | D2O | natural abundance | 10 % |
Bruker Avance - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6.0 (±0.1), Details In sample protease inhibitor coocktail (from Sigma)was used to avoid protease degradation
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | acyl_carrier_protein_polypetide | natural abundance | 2 mM | |
2 | 4'-PHOSPHOPANTETHEINE | natural abundance | 2 mM | |
3 | sodium phosphate | [U-99% 13C; U-99% 15N] | 1.0 ~ 2.0 mM | |
4 | H2O | natural abundance | 90 % | |
5 | D2O | natural abundance | 10 % |
Bruker Avance - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6.0 (±0.1), Details In sample protease inhibitor coocktail (from Sigma)was used to avoid protease degradation
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | acyl_carrier_protein_polypetide | natural abundance | 2 mM | |
2 | 4'-PHOSPHOPANTETHEINE | natural abundance | 2 mM | |
3 | sodium phosphate | [U-99% 13C; U-99% 15N] | 1.0 ~ 2.0 mM | |
4 | H2O | natural abundance | 90 % | |
5 | D2O | natural abundance | 10 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_17886_2m5r.nef |
Input source #2: Coordindates | 2m5r.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 | True (see coodinates for details) |
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)
Ptnr_site_1 | Ptnr_site_2 | Redox_state_prediction_1 | Redox_state_prediction_2 | Distance (Ã…) |
---|---|---|---|---|
1:37:SER:OG | 2:1:PNS:P24 | unknown | unknown | n/a |
Non-standard residues
Chain_ID | Seq_ID | Comp_ID | Chem_comp_name | Experimental evidences |
---|---|---|---|---|
B | 1 | PNS | 4'-PHOSPHOPANTETHEINE | None |
Sequence alignments
--------10--------20--------30--------40--------50--------60--------70--------80 MNDVLTRVLEVVKNFEKVDASKVTPESHFVKDLGLNSLDVVEVVFAIEQEFILDIPDHDAEKIQSIPDAVEYIAQNPMAK |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MNDVLTRVLEVVKNFEKVDASKVTPESHFVKDLGLNSLDVVEVVFAIEQEFILDIPDHDAEKIQSIPDAVEYIAQNPMAK
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 80 | 0 | 0 | 100.0 |
Content subtype: combined_17886_2m5r.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80 MNDVLTRVLEVVKNFEKVDASKVTPESHFVKDLGLNSLDVVEVVFAIEQEFILDIPDHDAEKIQSIPDAVEYIAQNPMAK |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MNDVLTRVLEVVKNFEKVDASKVTPESHFVKDLGLNSLDVVEVVFAIEQEFILDIPDHDAEKIQSIPDAVEYIAQNPMAK
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
28 | HIS | HD1 | 7.118 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 484 | 411 | 84.9 |
13C chemical shifts | 372 | 333 | 89.5 |
15N chemical shifts | 84 | 83 | 98.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 157 | 155 | 98.7 |
13C chemical shifts | 160 | 154 | 96.3 |
15N chemical shifts | 76 | 76 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 327 | 256 | 78.3 |
13C chemical shifts | 212 | 179 | 84.4 |
15N chemical shifts | 8 | 7 | 87.5 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 58 | 53 | 91.4 |
13C chemical shifts | 58 | 48 | 82.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 28 | 12 | 42.9 |
13C chemical shifts | 28 | 13 | 46.4 |
Covalent bonds
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80 MNDVLTRVLEVVKNFEKVDASKVTPESHFVKDLGLNSLDVVEVVFAIEQEFILDIPDHDAEKIQSIPDAVEYIAQNPMAK |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MNDVLTRVLEVVKNFEKVDASKVTPESHFVKDLGLNSLDVVEVVFAIEQEFILDIPDHDAEKIQSIPDAVEYIAQNPMAK
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80 MNDVLTRVLEVVKNFEKVDASKVTPESHFVKDLGLNSLDVVEVVFAIEQEFILDIPDHDAEKIQSIPDAVEYIAQNPMAK ||||||||||||||||||||||||||||||||||||||||||||||||||||||| |||||||||| ||||||||||| MNDVLTRVLEVVKNFEKVDASKVTPESHFVKDLGLNSLDVVEVVFAIEQEFILDI..HDAEKIQSIP.AVEYIAQNPMA --------10--------20--------30--------40--------50--------60--------70---------