human prion protein mutant HuPrP(90-231, M129, V210I)
GAMDPGQGGG THSQWNKPSK PKTNMKHMAG AAAAGAVVGG LGGYMLGSAM SRPIIHFGSD YEDRYYRENM HRYPNQVYYR PMDEYSNQNN FVHDCVNITI KQHTVTTTTK GENFTETDVK MMERVIEQMC ITQYERESQA YYQRGSS
ID | Type | Value order | Atom ID 1 | Atom ID 2 |
---|---|---|---|---|
1 | disulfide | sing | 1:CYS95:SG | 1:CYS130:SG |
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 86.7 % (1452 of 1675) | 92.9 % (813 of 875) | 75.9 % (486 of 640) | 95.6 % (153 of 160) |
Backbone | 81.3 % (707 of 870) | 94.4 % (286 of 303) | 66.9 % (285 of 426) | 96.5 % (136 of 141) |
Sidechain | 92.8 % (870 of 937) | 92.1 % (527 of 572) | 94.2 % (326 of 346) | 89.5 % (17 of 19) |
Aromatic | 87.0 % (134 of 154) | 87.0 % (67 of 77) | 86.8 % (66 of 76) | 100.0 % (1 of 1) |
Methyl | 100.0 % (104 of 104) | 100.0 % (52 of 52) | 100.0 % (52 of 52) |
1. HuPrP
GAMDPGQGGG THSQWNKPSK PKTNMKHMAG AAAAGAVVGG LGGYMLGSAM SRPIIHFGSD YEDRYYRENM HRYPNQVYYR PMDEYSNQNN FVHDCVNITI KQHTVTTTTK GENFTETDVK MMERVIEQMC ITQYERESQA YYQRGSSSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.5, Details 20 mM sodium acetic buffer, pH 5.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | HuPrP | [U-100% 13C; U-100% 15N] | 0.6 mM | |
2 | sodium acetate | natural abundance | 20 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | natural abundance | 10 % |
Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 5.5, Details 20 mM sodium acetic buffer, pD 5.9
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
5 | HuPrP | [U-100% 13C; U-100% 15N] | 0.6 mM | |
6 | sodium acetate | natural abundance | 20 mM | |
7 | D2O | natural abundance | 100 % |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | external | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | external | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | external | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | external | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | external | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | external | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | external | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | external | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | external | indirect | 0.1013291 |
Varian Uniform NMR System - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.5, Details 20 mM sodium acetic buffer, pH 5.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | HuPrP | [U-100% 13C; U-100% 15N] | 0.6 mM | |
2 | sodium acetate | natural abundance | 20 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | natural abundance | 10 % |
Varian Uniform NMR System - 800 MHz
State isotropic, Solvent system 100% D2O, Temperature 298 K, Details 20 mM sodium acetic buffer, pD 5.9
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
5 | HuPrP | [U-100% 13C; U-100% 15N] | 0.6 mM | |
6 | sodium acetate | natural abundance | 20 mM | |
7 | D2O | natural abundance | 100 % |
Varian Uniform NMR System - 800 MHz
State isotropic, Solvent system 100% D2O, Temperature 298 K, Details 20 mM sodium acetic buffer, pD 5.9
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
5 | HuPrP | [U-100% 13C; U-100% 15N] | 0.6 mM | |
6 | sodium acetate | natural abundance | 20 mM | |
7 | D2O | natural abundance | 100 % |
Varian Uniform NMR System - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.5, Details 20 mM sodium acetic buffer, pH 5.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | HuPrP | [U-100% 13C; U-100% 15N] | 0.6 mM | |
2 | sodium acetate | natural abundance | 20 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | natural abundance | 10 % |
Varian Uniform NMR System - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.5, Details 20 mM sodium acetic buffer, pH 5.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | HuPrP | [U-100% 13C; U-100% 15N] | 0.6 mM | |
2 | sodium acetate | natural abundance | 20 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | natural abundance | 10 % |
Varian Uniform NMR System - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.5, Details 20 mM sodium acetic buffer, pH 5.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | HuPrP | [U-100% 13C; U-100% 15N] | 0.6 mM | |
2 | sodium acetate | natural abundance | 20 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | natural abundance | 10 % |
Varian Uniform NMR System - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.5, Details 20 mM sodium acetic buffer, pH 5.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | HuPrP | [U-100% 13C; U-100% 15N] | 0.6 mM | |
2 | sodium acetate | natural abundance | 20 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | natural abundance | 10 % |
Varian Uniform NMR System - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.5, Details 20 mM sodium acetic buffer, pH 5.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | HuPrP | [U-100% 13C; U-100% 15N] | 0.6 mM | |
2 | sodium acetate | natural abundance | 20 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | natural abundance | 10 % |
Varian Uniform NMR System - 800 MHz
State isotropic, Solvent system 100% D2O, Temperature 298 K, Details 20 mM sodium acetic buffer, pD 5.9
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
5 | HuPrP | [U-100% 13C; U-100% 15N] | 0.6 mM | |
6 | sodium acetate | natural abundance | 20 mM | |
7 | D2O | natural abundance | 100 % |
Varian Uniform NMR System - 800 MHz
State isotropic, Solvent system 100% D2O, Temperature 298 K, Details 20 mM sodium acetic buffer, pD 5.9
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
5 | HuPrP | [U-100% 13C; U-100% 15N] | 0.6 mM | |
6 | sodium acetate | natural abundance | 20 mM | |
7 | D2O | natural abundance | 100 % |
Varian Uniform NMR System - 800 MHz
State isotropic, Solvent system 100% D2O, Temperature 298 K, Details 20 mM sodium acetic buffer, pD 5.9
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
5 | HuPrP | [U-100% 13C; U-100% 15N] | 0.6 mM | |
6 | sodium acetate | natural abundance | 20 mM | |
7 | D2O | natural abundance | 100 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints | combined_17714_2lej.nef |
Input source #2: Coordindates | 2lej.cif |
Diamagnetism of the molecular assembly | True (excluding Oxygen atoms) |
Whether the assembly has a disulfide bond | True (see coordinates for details) |
Whether the assembly has a other bond | None |
Whether the assembly contains a cyclic polymer | None |
Overall data processing status | Warning |
Disulfide bonds
Ptnr_site_1 | Ptnr_site_2 | Redox_state_prediction_1 | Redox_state_prediction_2 | Distance (Å) |
---|---|---|---|---|
A:179:CYS:SG | A:214:CYS:SG | oxidized, CA 58.579, CB 40.663 ppm | oxidized, CA 59.938, CB 41.908 ppm | 2.026 |
Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)
NoneNon-standard residues
NoneSequence alignments
----90-------100-------110-------120-------130-------140-------150-------160-------170-------180---- GAMDPGQGGGTHSQWNKPSKPKTNMKHMAGAAAAGAVVGGLGGYMLGSAMSRPIIHFGSDYEDRYYRENMHRYPNQVYYRPMDEYSNQNNFVHDCVNITI |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GAMDPGQGGGTHSQWNKPSKPKTNMKHMAGAAAAGAVVGGLGGYMLGSAMSRPIIHFGSDYEDRYYRENMHRYPNQVYYRPMDEYSNQNNFVHDCVNITI --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 ---190-------200-------210-------220-------230- KQHTVTTTTKGENFTETDVKMMERVIEQMCITQYERESQAYYQRGSS ||||||||||||||||||||||||||||||||||||||||||||||| KQHTVTTTTKGENFTETDVKMMERVIEQMCITQYERESQAYYQRGSS -------110-------120-------130-------140-------
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 147 | 0 | 0 | 100.0 |
Content subtype: combined_17714_2lej.nef
Assigned chemical shifts
----90-------100-------110-------120-------130-------140-------150-------160-------170-------180---- GAMDPGQGGGTHSQWNKPSKPKTNMKHMAGAAAAGAVVGGLGGYMLGSAMSRPIIHFGSDYEDRYYRENMHRYPNQVYYRPMDEYSNQNNFVHDCVNITI ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| |||||||||||||||| | ||| ||||||||||||| .AMDPGQGGGTHSQWNKPSKPKTNMKHMAGAAAAGAVVGGLGGYMLGSAMSRPIIHFGSDYE.RYYRENMHRYPNQVYY..M.EYS.QNNFVHDCVNITI ---190-------200-------210-------220-------230- KQHTVTTTTKGENFTETDVKMMERVIEQMCITQYERESQAYYQRGSS | ||||||||||||||||||||||||||||||||||||||||||||| K.HTVTTTTKGENFTETDVKMMERVIEQMCITQYERESQAYYQRGSS
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 875 | 804 | 91.9 |
13C chemical shifts | 640 | 459 | 71.7 |
15N chemical shifts | 168 | 149 | 88.7 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 303 | 284 | 93.7 |
13C chemical shifts | 294 | 137 | 46.6 |
15N chemical shifts | 141 | 133 | 94.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 572 | 520 | 90.9 |
13C chemical shifts | 346 | 322 | 93.1 |
15N chemical shifts | 27 | 16 | 59.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 62 | 62 | 100.0 |
13C chemical shifts | 62 | 62 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 77 | 67 | 87.0 |
13C chemical shifts | 76 | 66 | 86.8 |
15N chemical shifts | 1 | 1 | 100.0 |
Covalent bonds
Distance restraints
----90-------100-------110-------120-------130-------140-------150-------160-------170-------180---- GAMDPGQGGGTHSQWNKPSKPKTNMKHMAGAAAAGAVVGGLGGYMLGSAMSRPIIHFGSDYEDRYYRENMHRYPNQVYYRPMDEYSNQNNFVHDCVNITI ||||||| ||||||||||||||||||||||||||||||||||||||||||||||||||||| |||||||||||||||| | || ||||||||||||| .AMDPGQG.GTHSQWNKPSKPKTNMKHMAGAAAAGAVVGGLGGYMLGSAMSRPIIHFGSDYE.RYYRENMHRYPNQVYY..M.EY..QNNFVHDCVNITI ---190-------200-------210-------220-------230- KQHTVTTTTKGENFTETDVKMMERVIEQMCITQYERESQAYYQRGSS | ||||||||||||||||||||||||||||||||||||||||||||| K.HTVTTTTKGENFTETDVKMMERVIEQMCITQYERESQAYYQRGSS