Solution-state NMR of prion protein mutant V210I at pH 7
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 | 84.3 % (1412 of 1675) | 90.5 % (792 of 875) | 74.5 % (477 of 640) | 89.4 % (143 of 160) |
Backbone | 77.5 % (674 of 870) | 89.4 % (271 of 303) | 65.0 % (277 of 426) | 89.4 % (126 of 141) |
Sidechain | 92.2 % (864 of 937) | 91.1 % (521 of 572) | 94.2 % (326 of 346) | 89.5 % (17 of 19) |
Aromatic | 85.7 % (132 of 154) | 85.7 % (66 of 77) | 85.5 % (65 of 76) | 100.0 % (1 of 1) |
Methyl | 98.1 % (102 of 104) | 96.2 % (50 of 52) | 100.0 % (52 of 52) |
1. V210I
GAMDPGQGGG THSQWNKPSK PKTNMKHMAG AAAAGAVVGG LGGYMLGSAM SRPIIHFGSD YEDRYYRENM HRYPNQVYYR PMDEYSNQNN FVHDCVNITI KQHTVTTTTK GENFTETDVK MMERVIEQMC ITQYERESQA YYQRGSSSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7.2, Details 20 mM Tris buffer 20 mM KCl pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | V210I | [U-100% 13C; U-100% 15N] | 0.6 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | [U-2H] | 10 % | |
4 | Tris buffer | natural abundance | 20 mM | |
5 | KCl | natural abundance | 20 mM |
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 VNMRS - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7.2, Details 20 mM Tris buffer 20 mM KCl pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | V210I | [U-100% 13C; U-100% 15N] | 0.6 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | [U-2H] | 10 % | |
4 | Tris buffer | natural abundance | 20 mM | |
5 | KCl | natural abundance | 20 mM |
Varian VNMRS - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7.2, Details 20 mM Tris buffer 20 mM KCl pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | V210I | [U-100% 13C; U-100% 15N] | 0.6 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | [U-2H] | 10 % | |
4 | Tris buffer | natural abundance | 20 mM | |
5 | KCl | natural abundance | 20 mM |
Varian VNMRS - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7.2, Details 20 mM Tris buffer 20 mM KCl pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | V210I | [U-100% 13C; U-100% 15N] | 0.6 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | [U-2H] | 10 % | |
4 | Tris buffer | natural abundance | 20 mM | |
5 | KCl | natural abundance | 20 mM |
Varian VNMRS - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7.2, Details 20 mM Tris buffer 20 mM KCl pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | V210I | [U-100% 13C; U-100% 15N] | 0.6 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | [U-2H] | 10 % | |
4 | Tris buffer | natural abundance | 20 mM | |
5 | KCl | natural abundance | 20 mM |
Varian VNMRS - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7.2, Details 20 mM Tris buffer 20 mM KCl pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | V210I | [U-100% 13C; U-100% 15N] | 0.6 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | [U-2H] | 10 % | |
4 | Tris buffer | natural abundance | 20 mM | |
5 | KCl | natural abundance | 20 mM |
Varian VNMRS - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7.2, Details 20 mM Tris buffer 20 mM KCl pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | V210I | [U-100% 13C; U-100% 15N] | 0.6 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | [U-2H] | 10 % | |
4 | Tris buffer | natural abundance | 20 mM | |
5 | KCl | natural abundance | 20 mM |
Varian VNMRS - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7.2, Details 20 mM Tris buffer 20 mM KCl pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | V210I | [U-100% 13C; U-100% 15N] | 0.6 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | [U-2H] | 10 % | |
4 | Tris buffer | natural abundance | 20 mM | |
5 | KCl | natural abundance | 20 mM |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_18550_2lv1.nef |
Input source #2: Coordindates | 2lv1.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 (Ã…) |
---|---|---|---|---|
A:179:CYS:SG | A:214:CYS:SG | oxidized, CA 58.467, CB 40.741 ppm | oxidized, CA 59.836, CB 41.891 ppm | 2.029 |
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_18550_2lv1.nef
Assigned chemical shifts
----90-------100-------110-------120-------130-------140-------150-------160-------170-------180---- GAMDPGQGGGTHSQWNKPSKPKTNMKHMAGAAAAGAVVGGLGGYMLGSAMSRPIIHFGSDYEDRYYRENMHRYPNQVYYRPMDEYSNQNNFVHDCVNITI |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| || | ||||||||||||| .AMDPGQGGGTHSQWNKPSKPKTNMKHMAGAAAAGAVVGGLGGYMLGSAMSRPIIHFGSDYEDRYYRENMHRYPNQVYY.PM.E...QNNFVHDCVNITI ---190-------200-------210-------220-------230- KQHTVTTTTKGENFTETDVKMMERVIEQMCITQYERESQAYYQRGSS ||||||||||||||||||||||||||||||||||||||||||||||| KQHTVTTTTKGENFTETDVKMMERVIEQMCITQYERESQAYYQRGSS
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 875 | 791 | 90.4 |
13C chemical shifts | 640 | 460 | 71.9 |
15N chemical shifts | 168 | 132 | 78.6 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 303 | 268 | 88.4 |
13C chemical shifts | 294 | 136 | 46.3 |
15N chemical shifts | 141 | 118 | 83.7 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 572 | 523 | 91.4 |
13C chemical shifts | 346 | 324 | 93.6 |
15N chemical shifts | 27 | 14 | 51.9 |
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 | 64 | 83.1 |
13C chemical shifts | 76 | 63 | 82.9 |
15N chemical shifts | 1 | 1 | 100.0 |
Covalent bonds
Distance restraints
----90-------100-------110-------120-------130-------140-------150-------160-------170-------180---- GAMDPGQGGGTHSQWNKPSKPKTNMKHMAGAAAAGAVVGGLGGYMLGSAMSRPIIHFGSDYEDRYYRENMHRYPNQVYYRPMDEYSNQNNFVHDCVNITI |||| | ||| ||| | ||||||| |||||||||||||||||||||||||||||||||||||||| || ||||||||||||| ..MDPG....T....NKP.KPK...K.....AAAGAVV.GLGGYMLGSAMSRPIIHFGSDYEDRYYRENMHRYPNQVYY.PM.....QNNFVHDCVNITI ---190-------200-------210-------220-------230- KQHTVTTTTKGENFTETDVKMMERVIEQMCITQYERESQAYYQRGSS ||||||||||||||||||||||||||||||||||||||||||||||| KQHTVTTTTKGENFTETDVKMMERVIEQMCITQYERESQAYYQRGSS
Dihedral angle restraints
----90-------100-------110-------120-------130-------140-------150-------160-------170-------180---- GAMDPGQGGGTHSQWNKPSKPKTNMKHMAGAAAAGAVVGGLGGYMLGSAMSRPIIHFGSDYEDRYYRENMHRYPNQVYYRPMDEYSNQNNFVHDCVNITI ||||||||||||||| ||||||||||||||||||||||| |||||||||||||| ..........................................GYMLGSAMSRPIIHF.SDYEDRYYRENMHRYPNQVYYRP.....NQNNFVHDCVNITI ----90-------100-------110-------120-------130-------140-------150-------160-------170-------180---- ---190-------200-------210-------220-------230- KQHTVTTTTKGENFTETDVKMMERVIEQMCITQYERESQAYYQRGSS ||||||||||| |||||||||||||||||||||||||||||||| KQHTVTTTTKG.NFTETDVKMMERVIEQMCITQYERESQAYYQR ---190-------200-------210-------220--------