Solution structure of Ovis Aries PrP with mutation delta190-197
MGSSHHHHHH SSGLVPRGSH MSNKPSKPKT NMKHVAGAAA AGAVVGGLGG YMLGSVMSRP LIHFGNDYED RYYRENMYRY PNQVYYRPVD QYSNQNNFVH DCVNITVKQG ENFTETDIKI MERVVEQMCI TQYQRESQAY YQRGAS
ID | Type | Value order | Atom ID 1 | Atom ID 2 |
---|---|---|---|---|
1 | disulfide | sing | 1:CYS102:SG | 1:CYS129:SG |
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 89.4 % (1502 of 1681) | 89.1 % (782 of 878) | 89.4 % (576 of 644) | 90.6 % (144 of 159) |
Backbone | 91.3 % (789 of 864) | 90.6 % (271 of 299) | 91.8 % (390 of 425) | 91.4 % (128 of 140) |
Sidechain | 87.8 % (834 of 950) | 88.3 % (511 of 579) | 87.2 % (307 of 352) | 84.2 % (16 of 19) |
Aromatic | 68.1 % (113 of 166) | 71.1 % (59 of 83) | 65.1 % (54 of 83) | |
Methyl | 100.0 % (110 of 110) | 100.0 % (55 of 55) | 100.0 % (55 of 55) |
1. PrPdelta190-197
MGSSHHHHHH SSGLVPRGSH MSNKPSKPKT NMKHVAGAAA AGAVVGGLGG YMLGSVMSRP LIHFGNDYED RYYRENMYRY PNQVYYRPVD QYSNQNNFVH DCVNITVKQG ENFTETDIKI MERVVEQMCI TQYQRESQAY YQRGASSolvent system 90% H2O/10% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 5.300
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PrPdelta190-197 | [U-99% 13C; U-99% 15N] | 0.35 (±2.0E-5) mM | |
2 | Sodium acetate | natural abundance | 10.00 (±0.001) mM | |
3 | H2O | natural abundance | 90 (±0.001) mM | |
4 | D2O | natural abundance | 10 (±0.001) mM |
Solvent system 90% H2O/10% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 5.300
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
5 | PrPdelta190-197 | [U-99% 15N] | 0.45 (±2.0E-5) mM | |
6 | Sodium acetate | natural abundance | 10.00 (±0.001) mM | |
7 | H2O | natural abundance | 90 (±0.001) mM | |
8 | D2O | natural abundance | 10 (±0.001) mM |
Solvent system 100% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 5.300
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
9 | PrPdelta190-197 | [U-99% 13C; U-99% 15N] | 0.35 (±0.02) mM | |
10 | Sodium acetate | natural abundance | 10.00 (±0.1) mM | |
11 | D2O | natural abundance | 100 (±0.001) 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 |
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 - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 5.300
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PrPdelta190-197 | [U-99% 13C; U-99% 15N] | 0.35 (±2.0E-5) mM | |
2 | Sodium acetate | natural abundance | 10.00 (±0.001) mM | |
3 | H2O | natural abundance | 90 (±0.001) mM | |
4 | D2O | natural abundance | 10 (±0.001) mM |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 5.300
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PrPdelta190-197 | [U-99% 13C; U-99% 15N] | 0.35 (±2.0E-5) mM | |
2 | Sodium acetate | natural abundance | 10.00 (±0.001) mM | |
3 | H2O | natural abundance | 90 (±0.001) mM | |
4 | D2O | natural abundance | 10 (±0.001) mM |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 5.300
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PrPdelta190-197 | [U-99% 13C; U-99% 15N] | 0.35 (±2.0E-5) mM | |
2 | Sodium acetate | natural abundance | 10.00 (±0.001) mM | |
3 | H2O | natural abundance | 90 (±0.001) mM | |
4 | D2O | natural abundance | 10 (±0.001) mM |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 5.300
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PrPdelta190-197 | [U-99% 13C; U-99% 15N] | 0.35 (±2.0E-5) mM | |
2 | Sodium acetate | natural abundance | 10.00 (±0.001) mM | |
3 | H2O | natural abundance | 90 (±0.001) mM | |
4 | D2O | natural abundance | 10 (±0.001) mM |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 5.300
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PrPdelta190-197 | [U-99% 13C; U-99% 15N] | 0.35 (±2.0E-5) mM | |
2 | Sodium acetate | natural abundance | 10.00 (±0.001) mM | |
3 | H2O | natural abundance | 90 (±0.001) mM | |
4 | D2O | natural abundance | 10 (±0.001) mM |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 5.300
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PrPdelta190-197 | [U-99% 13C; U-99% 15N] | 0.35 (±2.0E-5) mM | |
2 | Sodium acetate | natural abundance | 10.00 (±0.001) mM | |
3 | H2O | natural abundance | 90 (±0.001) mM | |
4 | D2O | natural abundance | 10 (±0.001) mM |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 5.300
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
5 | PrPdelta190-197 | [U-99% 15N] | 0.45 (±2.0E-5) mM | |
6 | Sodium acetate | natural abundance | 10.00 (±0.001) mM | |
7 | H2O | natural abundance | 90 (±0.001) mM | |
8 | D2O | natural abundance | 10 (±0.001) mM |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 5.300
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
5 | PrPdelta190-197 | [U-99% 15N] | 0.45 (±2.0E-5) mM | |
6 | Sodium acetate | natural abundance | 10.00 (±0.001) mM | |
7 | H2O | natural abundance | 90 (±0.001) mM | |
8 | D2O | natural abundance | 10 (±0.001) mM |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 5.300
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PrPdelta190-197 | [U-99% 13C; U-99% 15N] | 0.35 (±2.0E-5) mM | |
2 | Sodium acetate | natural abundance | 10.00 (±0.001) mM | |
3 | H2O | natural abundance | 90 (±0.001) mM | |
4 | D2O | natural abundance | 10 (±0.001) mM |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 5.300
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PrPdelta190-197 | [U-99% 13C; U-99% 15N] | 0.35 (±2.0E-5) mM | |
2 | Sodium acetate | natural abundance | 10.00 (±0.001) mM | |
3 | H2O | natural abundance | 90 (±0.001) mM | |
4 | D2O | natural abundance | 10 (±0.001) mM |
Bruker Avance - 800 MHz
State isotropic, Solvent system 100% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 5.300
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
9 | PrPdelta190-197 | [U-99% 13C; U-99% 15N] | 0.35 (±0.02) mM | |
10 | Sodium acetate | natural abundance | 10.00 (±0.1) mM | |
11 | D2O | natural abundance | 100 (±0.001) mM |
Bruker Avance - 800 MHz
State isotropic, Solvent system 100% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 5.300
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
9 | PrPdelta190-197 | [U-99% 13C; U-99% 15N] | 0.35 (±0.02) mM | |
10 | Sodium acetate | natural abundance | 10.00 (±0.1) mM | |
11 | D2O | natural abundance | 100 (±0.001) mM |
Bruker Avance - 800 MHz
State isotropic, Solvent system 100% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 5.300
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
9 | PrPdelta190-197 | [U-99% 13C; U-99% 15N] | 0.35 (±0.02) mM | |
10 | Sodium acetate | natural abundance | 10.00 (±0.1) mM | |
11 | D2O | natural abundance | 100 (±0.001) mM |
Bruker Avance - 950 MHz
State isotropic, Solvent system 100% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 5.300
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
9 | PrPdelta190-197 | [U-99% 13C; U-99% 15N] | 0.35 (±0.02) mM | |
10 | Sodium acetate | natural abundance | 10.00 (±0.1) mM | |
11 | D2O | natural abundance | 100 (±0.001) mM |
Bruker Avance - 950 MHz
State isotropic, Solvent system 100% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 5.300
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
9 | PrPdelta190-197 | [U-99% 13C; U-99% 15N] | 0.35 (±0.02) mM | |
10 | Sodium acetate | natural abundance | 10.00 (±0.1) mM | |
11 | D2O | natural abundance | 100 (±0.001) mM |
Bruker Avance - 950 MHz
State isotropic, Solvent system 100% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 5.300
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
9 | PrPdelta190-197 | [U-99% 13C; U-99% 15N] | 0.35 (±0.02) mM | |
10 | Sodium acetate | natural abundance | 10.00 (±0.1) mM | |
11 | D2O | natural abundance | 100 (±0.001) mM |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_25250_2mv8.nef |
Input source #2: Coordindates | 2mv8.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:182:CYS:SG | A:217:CYS:SG | oxidized, CA 58.66, CB 40.73 ppm | oxidized, CA 59.86, CB 41.94 ppm | 1.981 |
Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)
NoneNon-standard residues
Chain_ID | Seq_ID | Comp_ID | Chem_comp_name | Experimental evidences |
---|---|---|---|---|
A | 191 | . | Not matched with CCD | None |
A | 195 | . | Not matched with CCD | None |
A | 192 | . | Not matched with CCD | None |
A | 196 | . | Not matched with CCD | None |
A | 190 | . | Not matched with CCD | None |
A | 193 | . | Not matched with CCD | None |
A | 194 | . | Not matched with CCD | None |
A | 197 | . | Not matched with CCD | None |
Sequence alignments
----------- ........MGS ||| -.-.-.-.-G-S-H-HHHSSGLVPRGSHMSNKPSKPKTNMKHVAGAAAAGAVVGGLGGYMLGSVMSRPLIHFGNDYEDRYYRENMYRYPNQVYYRPVDQY - - - - - - - ---------10--------20--------30--------40--------50--------60--------70--------80---- SNQNNFVHDCVNITVKQGENFTETDIKIMERVVEQMCITQYQRESQAYYQRGAS ----90-------100-------110-------120-------130-------1
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 146 | 8 | 0 | 100.0 |
Content subtype: combined_25250_2mv8.nef
Assigned chemical shifts
Covalent bonds
Distance restraints
Dihedral angle restraints