Structure of the reduced and oxidized state of the mutant D24A of yeast thioredoxin 1: insight into the mechanism for the closing of the water cavity
MVTQFKTASE FDSAIAQDKL VVVAFYATWC GPCKMIAPMI EKFSEQYPQA DFYKLDVDEL GDVAQKNEVS AMPTLLLFKN GKEVAKVVGA NPAAIKQAIA ANA
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 89.2 % (1062 of 1191) | 87.4 % (536 of 613) | 90.2 % (423 of 469) | 94.5 % (103 of 109) |
Backbone | 96.2 % (585 of 608) | 97.6 % (200 of 205) | 95.7 % (292 of 305) | 94.9 % (93 of 98) |
Sidechain | 84.3 % (575 of 682) | 82.4 % (336 of 408) | 87.1 % (229 of 263) | 90.9 % (10 of 11) |
Aromatic | 85.4 % (82 of 96) | 85.4 % (41 of 48) | 85.1 % (40 of 47) | 100.0 % (1 of 1) |
Methyl | 95.2 % (120 of 126) | 98.4 % (62 of 63) | 92.1 % (58 of 63) |
1. Yeast Thioredoxin 1 Oxidized
MVTQFKTASE FDSAIAQDKL VVVAFYATWC GPCKMIAPMI EKFSEQYPQA DFYKLDVDEL GDVAQKNEVS AMPTLLLFKN GKEVAKVVGA NPAAIKQAIA ANASolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details NMR
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | yTrx1D24A | [U-100% 13C; U-100% 15N] | 850 uM | |
2 | H2O | natural abundance | 90 % | |
3 | 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 | 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 - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details NMR
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | yTrx1D24A | [U-100% 13C; U-100% 15N] | 850 uM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details NMR
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | yTrx1D24A | [U-100% 13C; U-100% 15N] | 850 uM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details NMR
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | yTrx1D24A | [U-100% 13C; U-100% 15N] | 850 uM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details NMR
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | yTrx1D24A | [U-100% 13C; U-100% 15N] | 850 uM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details NMR
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | yTrx1D24A | [U-100% 13C; U-100% 15N] | 850 uM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details NMR
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | yTrx1D24A | [U-100% 13C; U-100% 15N] | 850 uM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details NMR
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | yTrx1D24A | [U-100% 13C; U-100% 15N] | 850 uM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details NMR
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | yTrx1D24A | [U-100% 13C; U-100% 15N] | 850 uM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details NMR
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | yTrx1D24A | [U-100% 13C; U-100% 15N] | 850 uM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details NMR
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | yTrx1D24A | [U-100% 13C; U-100% 15N] | 850 uM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details NMR
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | yTrx1D24A | [U-100% 13C; U-100% 15N] | 850 uM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details NMR
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | yTrx1D24A | [U-100% 13C; U-100% 15N] | 850 uM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_25703_2n5b.nef |
Input source #2: Coordindates | 2n5b.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:30:CYS:SG | A:33:CYS:SG | oxidized, CA 58.536, CB 37.005 ppm | oxidized, CA 65.801, CB 34.949 ppm | 2.032 |
Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)
NoneNon-standard residues
NoneSequence alignments
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MVTQFKTASEFDSAIAQDKLVVVAFYATWCGPCKMIAPMIEKFSEQYPQADFYKLDVDELGDVAQKNEVSAMPTLLLFKNGKEVAKVVGANPAAIKQAIA |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MVTQFKTASEFDSAIAQDKLVVVAFYATWCGPCKMIAPMIEKFSEQYPQADFYKLDVDELGDVAQKNEVSAMPTLLLFKNGKEVAKVVGANPAAIKQAIA --- ANA ||| ANA
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 103 | 0 | 0 | 100.0 |
Content subtype: combined_25703_2n5b.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MVTQFKTASEFDSAIAQDKLVVVAFYATWCGPCKMIAPMIEKFSEQYPQADFYKLDVDELGDVAQKNEVSAMPTLLLFKNGKEVAKVVGANPAAIKQAIA |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MVTQFKTASEFDSAIAQDKLVVVAFYATWCGPCKMIAPMIEKFSEQYPQADFYKLDVDELGDVAQKNEVSAMPTLLLFKNGKEVAKVVGANPAAIKQAIA --- ANA ||| ANA
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 613 | 530 | 86.5 |
13C chemical shifts | 469 | 421 | 89.8 |
15N chemical shifts | 109 | 101 | 92.7 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 205 | 199 | 97.1 |
13C chemical shifts | 206 | 192 | 93.2 |
15N chemical shifts | 98 | 92 | 93.9 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 408 | 331 | 81.1 |
13C chemical shifts | 263 | 229 | 87.1 |
15N chemical shifts | 11 | 9 | 81.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 67 | 63 | 94.0 |
13C chemical shifts | 67 | 59 | 88.1 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 48 | 41 | 85.4 |
13C chemical shifts | 47 | 40 | 85.1 |
15N chemical shifts | 1 | 1 | 100.0 |
Covalent bonds
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MVTQFKTASEFDSAIAQDKLVVVAFYATWCGPCKMIAPMIEKFSEQYPQADFYKLDVDELGDVAQKNEVSAMPTLLLFKNGKEVAKVVGANPAAIKQAIA |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ||||||||||||||||||||||||||| MVTQFKTASEFDSAIAQDKLVVVAFYATWCGPCKMIAPMIEKFSEQYPQADFYKLDVDELGDVAQKNEVSAM.TLLLFKNGKEVAKVVGANPAAIKQAIA --- ANA ||| ANA
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MVTQFKTASEFDSAIAQDKLVVVAFYATWCGPCKMIAPMIEKFSEQYPQADFYKLDVDELGDVAQKNEVSAMPTLLLFKNGKEVAKVVGANPAAIKQAIA |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ||||| ||||||||| MVTQFKTASEFDSAIAQDKLVVVAFYATWCGPCKMIAPMIEKFSEQYPQADFYKLDVDELGDVAQKNEVSAMPTLLLFKNGK.VAKVV...PAAIKQAIA --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 --- ANA || AN --