Yah1 Oxidized
GEELKITFIL KDGSQKTYEV CEGETILDIA QGHNLDMEGA CGGSCACSTC HVIVDPDYYD ALPEPEDDEN DMLDLAYGLT ETSRLGCQIK MSKDIDGIRV ALPQMTRNVN NNDFS
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 75.1 % (945 of 1258) | 67.2 % (437 of 650) | 83.8 % (408 of 487) | 82.6 % (100 of 121) |
Backbone | 85.2 % (581 of 682) | 80.5 % (190 of 236) | 88.4 % (296 of 335) | 85.6 % (95 of 111) |
Sidechain | 67.4 % (459 of 681) | 59.7 % (247 of 414) | 80.5 % (207 of 257) | 50.0 % (5 of 10) |
Aromatic | 0.0 % (0 of 60) | 0.0 % (0 of 30) | 0.0 % (0 of 30) | |
Methyl | 73.7 % (87 of 118) | 50.8 % (30 of 59) | 96.6 % (57 of 59) |
1. entity
GEELKITFIL KDGSQKTYEV CEGETILDIA QGHNLDMEGA CGGSCACSTC HVIVDPDYYD ALPEPEDDEN DMLDLAYGLT ETSRLGCQIK MSKDIDGIRV ALPQMTRNVN NNDFSSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
5 | entity | [U-13C; U-15N] | 1 mM | |
6 | potassium phosphate | natural abundance | 50 mM | |
7 | H2O | natural abundance | 90 % | |
8 | 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 | 0.8 ppm | external | indirect | 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 | 0.8 ppm | external | indirect | 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 | 0.8 ppm | external | indirect | 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 | 0.8 ppm | external | indirect | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | na | indirect | 0.1013291 |
Bruker Avance - 900 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 15N] | 1 mM | |
2 | potassium phosphate | natural abundance | 50 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | natural abundance | 10 % |
Bruker Avance - 900 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
5 | entity | [U-13C; U-15N] | 1 mM | |
6 | potassium phosphate | natural abundance | 50 mM | |
7 | H2O | natural abundance | 90 % | |
8 | D2O | natural abundance | 10 % |
Bruker Avance - 900 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
5 | entity | [U-13C; U-15N] | 1 mM | |
6 | potassium phosphate | natural abundance | 50 mM | |
7 | H2O | natural abundance | 90 % | |
8 | D2O | natural abundance | 10 % |
Bruker Avance - 900 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
5 | entity | [U-13C; U-15N] | 1 mM | |
6 | potassium phosphate | natural abundance | 50 mM | |
7 | H2O | natural abundance | 90 % | |
8 | D2O | natural abundance | 10 % |
Bruker Avance - 900 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
5 | entity | [U-13C; U-15N] | 1 mM | |
6 | potassium phosphate | natural abundance | 50 mM | |
7 | H2O | natural abundance | 90 % | |
8 | D2O | natural abundance | 10 % |
Bruker Avance - 900 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
5 | entity | [U-13C; U-15N] | 1 mM | |
6 | potassium phosphate | natural abundance | 50 mM | |
7 | H2O | natural abundance | 90 % | |
8 | D2O | natural abundance | 10 % |
Bruker Avance - 900 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
5 | entity | [U-13C; U-15N] | 1 mM | |
6 | potassium phosphate | natural abundance | 50 mM | |
7 | H2O | natural abundance | 90 % | |
8 | D2O | natural abundance | 10 % |
Bruker Avance - 900 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
5 | entity | [U-13C; U-15N] | 1 mM | |
6 | potassium phosphate | natural abundance | 50 mM | |
7 | H2O | natural abundance | 90 % | |
8 | D2O | natural abundance | 10 % |
Bruker Avance - 900 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
5 | entity | [U-13C; U-15N] | 1 mM | |
6 | potassium phosphate | natural abundance | 50 mM | |
7 | H2O | natural abundance | 90 % | |
8 | D2O | natural abundance | 10 % |
Bruker Avance - 900 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 15N] | 1 mM | |
2 | potassium phosphate | natural abundance | 50 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | natural abundance | 10 % |
Bruker Avance - 900 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
5 | entity | [U-13C; U-15N] | 1 mM | |
6 | potassium phosphate | natural abundance | 50 mM | |
7 | H2O | natural abundance | 90 % | |
8 | D2O | natural abundance | 10 % |
Bruker Avance - 900 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 15N] | 1 mM | |
2 | potassium phosphate | natural abundance | 50 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | natural abundance | 10 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints | combined_19717_2mjd.nef |
Input source #2: Coordindates | 2mjd.cif |
Diamagnetism of the molecular assembly | False (excluding Oxygen atoms) |
Whether the assembly has a disulfide bond | None |
Whether the assembly has a other bond | True (see coodinates for details) |
Whether the assembly contains a cyclic polymer | None |
Overall data processing status | Warning |
Disulfide bonds
NoneOther bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)
Ptnr_site_1 | Ptnr_site_2 | Redox_state_prediction_1 | Redox_state_prediction_2 | Distance (Å) |
---|---|---|---|---|
1:87:CYS:SG | 2:1:FES:FE2 | unknown | unknown | n/a |
1:47:CYS:SG | 2:1:FES:FE1 | unknown | unknown | n/a |
1:50:CYS:SG | 2:1:FES:FE2 | unknown | unknown | n/a |
1:41:CYS:SG | 2:1:FES:FE1 | unknown | unknown | n/a |
Non-standard residues
Chain_ID | Seq_ID | Comp_ID | Chem_comp_name | Experimental evidences |
---|---|---|---|---|
B | 1 | FES | FE2/S2 (INORGANIC) CLUSTER | Distance restraints |
Sequence alignments
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 GEELKITFILKDGSQKTYEVCEGETILDIAQGHNLDMEGACGGSCACSTCHVIVDPDYYDALPEPEDDENDMLDLAYGLTETSRLGCQIKMSKDIDGIRV |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GEELKITFILKDGSQKTYEVCEGETILDIAQGHNLDMEGACGGSCACSTCHVIVDPDYYDALPEPEDDENDMLDLAYGLTETSRLGCQIKMSKDIDGIRV -------110----- ALPQMTRNVNNNDFS ||||||||||||||| ALPQMTRNVNNNDFS
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 115 | 0 | 0 | 100.0 |
Content subtype: combined_19717_2mjd.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 GEELKITFILKDGSQKTYEVCEGETILDIAQGHNLDMEGACGGSCACSTCHVIVDPDYYDALPEPEDDENDMLDLAYGLTETSRLGCQIKMSKDIDGIRV ||||||||||||||||||||||||||||||||||||||| ||||||||||||||||||||||||||||||||||| ||||||||||||| .EELKITFILKDGSQKTYEVCEGETILDIAQGHNLDMEGA..........HVIVDPDYYDALPEPEDDENDMLDLAYGLTETSRL..QIKMSKDIDGIRV -------110----- ALPQMTRNVNNNDFS ||||||||||||||| ALPQMTRNVNNNDFS
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
56 | PRO | N | 139.3 |
63 | PRO | N | 136.8 |
65 | PRO | N | 137.7 |
103 | PRO | N | 135.1 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 650 | 386 | 59.4 |
13C chemical shifts | 487 | 398 | 81.7 |
15N chemical shifts | 124 | 96 | 77.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 236 | 182 | 77.1 |
13C chemical shifts | 230 | 196 | 85.2 |
15N chemical shifts | 111 | 92 | 82.9 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 414 | 204 | 49.3 |
13C chemical shifts | 257 | 202 | 78.6 |
15N chemical shifts | 13 | 4 | 30.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 63 | 0 | 0.0 |
13C chemical shifts | 63 | 54 | 85.7 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 30 | 0 | 0.0 |
13C chemical shifts | 30 | 0 | 0.0 |
Covalent bonds
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 GEELKITFILKDGSQKTYEVCEGETILDIAQGHNLDMEGACGGSCACSTCHVIVDPDYYDALPEPEDDENDMLDLAYGLTETSRLGCQIKMSKDIDGIRV ||||||||||||||| ||||||| ||||||||||| |||| ||||||||||||||||||||||||||||| |||||||||||| ...LKITFILKDGSQKTY.VCEGETI.DIAQGHNLDME.............VIVD.DYYDALPEPEDDENDMLDLAYGLTETSRL...IKMSKDIDGIRV -------110----- ALPQMTRNVNNNDFS || ||| AL..........DFS