Solution structure of mule deer prion protein with polymorphism S138
GQGGTHSQWN KPSKPKTNMK HVAGAAAAGA VVGGLGGYML GSAMSRPLIH FGNDYEDRYY RENMYRYPNQ VYYRPVDQYN NQNTFVHDCV NITVKQHTVT TTTKGENFTE TDIKMMERVV EQMCITQYQR ESQAYYQRGA
ID | Type | Value order | Atom ID 1 | Atom ID 2 |
---|---|---|---|---|
1 | disulfide | sing | 1:CYS89:SG | 1:CYS124:SG |
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 89.3 % (1448 of 1621) | 95.6 % (808 of 845) | 78.7 % (487 of 619) | 97.5 % (153 of 157) |
Backbone | 83.7 % (695 of 830) | 97.6 % (281 of 288) | 68.8 % (280 of 407) | 99.3 % (134 of 135) |
Sidechain | 95.9 % (880 of 918) | 94.6 % (527 of 557) | 98.5 % (334 of 339) | 86.4 % (19 of 22) |
Aromatic | 93.7 % (148 of 158) | 93.7 % (74 of 79) | 93.6 % (73 of 78) | 100.0 % (1 of 1) |
Methyl | 100.0 % (114 of 114) | 100.0 % (57 of 57) | 100.0 % (57 of 57) |
1. Major prion protein
GQGGTHSQWN KPSKPKTNMK HVAGAAAAGA VVGGLGGYML GSAMSRPLIH FGNDYEDRYY RENMYRYPNQ VYYRPVDQYN NQNTFVHDCV NITVKQHTVT TTTKGENFTE TDIKMMERVV EQMCITQYQR ESQAYYQRGASolvent system 90% H2O/10% D2O, Pressure 1 bar, Temperature 298 K, pH 5.5, Details 0.48 mM [U-99% 13C; U-99% 15N] mdPrP(S138), 20 mM sodium phosphate, 90 % H2O, 10 % [U-2H] D2O, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | mdPrP(S138) | [U-99% 13C; U-99% 15N] | 0.48 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | [U-2H] | 10 % |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl carbons | 0.0 ppm | external | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | external | direct | 1.0 |
15N | DSS | nitrogen | 0.0 ppm | external | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl carbons | 0.0 ppm | external | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | external | direct | 1.0 |
15N | DSS | nitrogen | 0.0 ppm | external | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl carbons | 0.0 ppm | external | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | external | direct | 1.0 |
15N | DSS | nitrogen | 0.0 ppm | external | indirect | 0.1013291 |
Varian Uniform NMR System - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 bar, Temperature 298 K, pH 5.5, Details 0.48 mM [U-99% 13C; U-99% 15N] mdPrP(S138), 20 mM sodium phosphate, 90 % H2O, 10 % [U-2H] D2O, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | mdPrP(S138) | [U-99% 13C; U-99% 15N] | 0.48 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | [U-2H] | 10 % |
Varian Uniform NMR System - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 bar, Temperature 298 K, pH 5.5, Details 0.48 mM [U-99% 13C; U-99% 15N] mdPrP(S138), 20 mM sodium phosphate, 90 % H2O, 10 % [U-2H] D2O, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | mdPrP(S138) | [U-99% 13C; U-99% 15N] | 0.48 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | [U-2H] | 10 % |
Varian Uniform NMR System - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 bar, Temperature 298 K, pH 5.5, Details 0.48 mM [U-99% 13C; U-99% 15N] mdPrP(S138), 20 mM sodium phosphate, 90 % H2O, 10 % [U-2H] D2O, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | mdPrP(S138) | [U-99% 13C; U-99% 15N] | 0.48 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | [U-2H] | 10 % |
Varian Uniform NMR System - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 bar, Temperature 298 K, pH 5.5, Details 0.48 mM [U-99% 13C; U-99% 15N] mdPrP(S138), 20 mM sodium phosphate, 90 % H2O, 10 % [U-2H] D2O, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | mdPrP(S138) | [U-99% 13C; U-99% 15N] | 0.48 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | [U-2H] | 10 % |
Varian Uniform NMR System - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 bar, Temperature 298 K, pH 5.5, Details 0.48 mM [U-99% 13C; U-99% 15N] mdPrP(S138), 20 mM sodium phosphate, 90 % H2O, 10 % [U-2H] D2O, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | mdPrP(S138) | [U-99% 13C; U-99% 15N] | 0.48 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | [U-2H] | 10 % |
Varian Uniform NMR System - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 bar, Temperature 298 K, pH 5.5, Details 0.48 mM [U-99% 13C; U-99% 15N] mdPrP(S138), 20 mM sodium phosphate, 90 % H2O, 10 % [U-2H] D2O, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | mdPrP(S138) | [U-99% 13C; U-99% 15N] | 0.48 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | [U-2H] | 10 % |
Varian Uniform NMR System - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 bar, Temperature 298 K, pH 5.5, Details 0.48 mM [U-99% 13C; U-99% 15N] mdPrP(S138), 20 mM sodium phosphate, 90 % H2O, 10 % [U-2H] D2O, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | mdPrP(S138) | [U-99% 13C; U-99% 15N] | 0.48 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | [U-2H] | 10 % |
Varian Uniform NMR System - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 bar, Temperature 298 K, pH 5.5, Details 0.48 mM [U-99% 13C; U-99% 15N] mdPrP(S138), 20 mM sodium phosphate, 90 % H2O, 10 % [U-2H] D2O, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | mdPrP(S138) | [U-99% 13C; U-99% 15N] | 0.48 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | [U-2H] | 10 % |
Varian Uniform NMR System - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 bar, Temperature 298 K, pH 5.5, Details 0.48 mM [U-99% 13C; U-99% 15N] mdPrP(S138), 20 mM sodium phosphate, 90 % H2O, 10 % [U-2H] D2O, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | mdPrP(S138) | [U-99% 13C; U-99% 15N] | 0.48 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | [U-2H] | 10 % |
Varian Uniform NMR System - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 bar, Temperature 298 K, pH 5.5, Details 0.48 mM [U-99% 13C; U-99% 15N] mdPrP(S138), 20 mM sodium phosphate, 90 % H2O, 10 % [U-2H] D2O, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | mdPrP(S138) | [U-99% 13C; U-99% 15N] | 0.48 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | [U-2H] | 10 % |
Varian Uniform NMR System - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 bar, Temperature 298 K, pH 5.5, Details 0.48 mM [U-99% 13C; U-99% 15N] mdPrP(S138), 20 mM sodium phosphate, 90 % H2O, 10 % [U-2H] D2O, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | mdPrP(S138) | [U-99% 13C; U-99% 15N] | 0.48 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | [U-2H] | 10 % |
Varian Uniform NMR System - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 bar, Temperature 298 K, pH 5.5, Details 0.48 mM [U-99% 13C; U-99% 15N] mdPrP(S138), 20 mM sodium phosphate, 90 % H2O, 10 % [U-2H] D2O, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | mdPrP(S138) | [U-99% 13C; U-99% 15N] | 0.48 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | [U-2H] | 10 % |
Varian Uniform NMR System - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 bar, Temperature 298 K, pH 5.5, Details 0.48 mM [U-99% 13C; U-99% 15N] mdPrP(S138), 20 mM sodium phosphate, 90 % H2O, 10 % [U-2H] D2O, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | mdPrP(S138) | [U-99% 13C; U-99% 15N] | 0.48 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | [U-2H] | 10 % |
Varian Uniform NMR System - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 bar, Temperature 298 K, pH 5.5, Details 0.48 mM [U-99% 13C; U-99% 15N] mdPrP(S138), 20 mM sodium phosphate, 90 % H2O, 10 % [U-2H] D2O, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | mdPrP(S138) | [U-99% 13C; U-99% 15N] | 0.48 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | [U-2H] | 10 % |
Varian Uniform NMR System - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 bar, Temperature 298 K, pH 5.5, Details 0.48 mM [U-99% 13C; U-99% 15N] mdPrP(S138), 20 mM sodium phosphate, 90 % H2O, 10 % [U-2H] D2O, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | mdPrP(S138) | [U-99% 13C; U-99% 15N] | 0.48 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | [U-2H] | 10 % |
Properties
Disulfide bonds
Ptnr_site_1 | Ptnr_site_2 | Redox_state_prediction_1 | Redox_state_prediction_2 | Distance (Å) |
---|---|---|---|---|
1:89:CYS:SG | 1:124:CYS:SG | oxidized, CA 58.457, CB 40.826 ppm | oxidized, CA 59.859, CB 41.938 ppm | n/a |
Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)
NoneNon-standard residues
NoneContent subtype: bmr34236_3.str
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 GQGGTHSQWNKPSKPKTNMKHVAGAAAAGAVVGGLGGYMLGSAMSRPLIHFGNDYEDRYYRENMYRYPNQVYYRPVDQYNNQNTFVHDCVNITVKQHTVT ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .QGGTHSQWNKPSKPKTNMKHVAGAAAAGAVVGGLGGYMLGSAMSRPLIHFGNDYEDRYYRENMYRYPNQVYYRPVDQYNNQNTFVHDCVNITVKQHTVT -------110-------120-------130-------140 TTTKGENFTETDIKMMERVVEQMCITQYQRESQAYYQRGA |||||||||||||||||||||||||||||||||||||||| TTTKGENFTETDIKMMERVVEQMCITQYQRESQAYYQRGA
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 845 | 823 | 97.4 |
13C chemical shifts | 619 | 473 | 76.4 |
15N chemical shifts | 165 | 153 | 92.7 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 288 | 285 | 99.0 |
13C chemical shifts | 280 | 139 | 49.6 |
15N chemical shifts | 135 | 134 | 99.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 557 | 538 | 96.6 |
13C chemical shifts | 339 | 334 | 98.5 |
15N chemical shifts | 30 | 19 | 63.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 64 | 64 | 100.0 |
13C chemical shifts | 64 | 64 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 79 | 74 | 93.7 |
13C chemical shifts | 78 | 73 | 93.6 |
15N chemical shifts | 1 | 1 | 100.0 |