An arsenate reductase
GSHMKKVMFV CKRNSSRSQM AEGFAKTLGA GKIAVTSSGL ESSRVHPTAI AMMEEVGIDI SGQTSDPIEN FNADDYDVVI SLCGSGVNLP PEWVTQEIFE DWQLEDPDGQ SLEVFRTVRG QVKERVENLI AKIS
ID | Type | Value order | Atom ID 1 | Atom ID 2 |
---|---|---|---|---|
1 | disulfide | sing | 1:CYS11:SG | 1:CYS83:SG |
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 88.6 % (1338 of 1510) | 88.3 % (691 of 783) | 88.7 % (519 of 585) | 90.1 % (128 of 142) |
Backbone | 91.3 % (725 of 794) | 91.6 % (251 of 274) | 91.8 % (359 of 391) | 89.1 % (115 of 129) |
Sidechain | 86.7 % (727 of 839) | 86.4 % (440 of 509) | 86.4 % (274 of 317) | 100.0 % (13 of 13) |
Aromatic | 58.9 % (53 of 90) | 71.1 % (32 of 45) | 44.2 % (19 of 43) | 100.0 % (2 of 2) |
Methyl | 97.2 % (140 of 144) | 97.2 % (70 of 72) | 97.2 % (70 of 72) |
1. SynArsC
GSHMKKVMFV CKRNSSRSQM AEGFAKTLGA GKIAVTSSGL ESSRVHPTAI AMMEEVGIDI SGQTSDPIEN FNADDYDVVI SLCGSGVNLP PEWVTQEIFE DWQLEDPDGQ SLEVFRTVRG QVKERVENLI AKISSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | SynArsC | [U-15N] | 1 mM | |
2 | DSS | natural abundance | 0.01 % | |
3 | sodium azide | natural abundance | 0.01 % | |
4 | sodium chloride | natural abundance | 50 mM | |
5 | TRIS | natural abundance | 50 mM | |
6 | D2O | natural abundance | 10 % | |
7 | H2O | natural abundance | 90 % |
Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
8 | SynArsC | [U-13C; U-15N] | 1 mM | |
9 | DSS | natural abundance | 0.01 % | |
10 | sodium azide | natural abundance | 0.01 % | |
11 | sodium chloride | natural abundance | 50 mM | |
12 | TRIS | natural abundance | 50 mM | |
13 | D2O | natural abundance | 10 % | |
14 | H2O | natural abundance | 90 % |
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 with cryo-probe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | SynArsC | [U-15N] | 1 mM | |
2 | DSS | natural abundance | 0.01 % | |
3 | sodium azide | natural abundance | 0.01 % | |
4 | sodium chloride | natural abundance | 50 mM | |
5 | TRIS | natural abundance | 50 mM | |
6 | D2O | natural abundance | 10 % | |
7 | H2O | natural abundance | 90 % |
Bruker Avance - 600 MHz with cryo-probe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
8 | SynArsC | [U-13C; U-15N] | 1 mM | |
9 | DSS | natural abundance | 0.01 % | |
10 | sodium azide | natural abundance | 0.01 % | |
11 | sodium chloride | natural abundance | 50 mM | |
12 | TRIS | natural abundance | 50 mM | |
13 | D2O | natural abundance | 10 % | |
14 | H2O | natural abundance | 90 % |
Bruker Avance - 600 MHz with cryo-probe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
8 | SynArsC | [U-13C; U-15N] | 1 mM | |
9 | DSS | natural abundance | 0.01 % | |
10 | sodium azide | natural abundance | 0.01 % | |
11 | sodium chloride | natural abundance | 50 mM | |
12 | TRIS | natural abundance | 50 mM | |
13 | D2O | natural abundance | 10 % | |
14 | H2O | natural abundance | 90 % |
Bruker Avance - 600 MHz with cryo-probe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
8 | SynArsC | [U-13C; U-15N] | 1 mM | |
9 | DSS | natural abundance | 0.01 % | |
10 | sodium azide | natural abundance | 0.01 % | |
11 | sodium chloride | natural abundance | 50 mM | |
12 | TRIS | natural abundance | 50 mM | |
13 | D2O | natural abundance | 10 % | |
14 | H2O | natural abundance | 90 % |
Bruker Avance - 600 MHz with cryo-probe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
8 | SynArsC | [U-13C; U-15N] | 1 mM | |
9 | DSS | natural abundance | 0.01 % | |
10 | sodium azide | natural abundance | 0.01 % | |
11 | sodium chloride | natural abundance | 50 mM | |
12 | TRIS | natural abundance | 50 mM | |
13 | D2O | natural abundance | 10 % | |
14 | H2O | natural abundance | 90 % |
Bruker Avance - 600 MHz with cryo-probe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
8 | SynArsC | [U-13C; U-15N] | 1 mM | |
9 | DSS | natural abundance | 0.01 % | |
10 | sodium azide | natural abundance | 0.01 % | |
11 | sodium chloride | natural abundance | 50 mM | |
12 | TRIS | natural abundance | 50 mM | |
13 | D2O | natural abundance | 10 % | |
14 | H2O | natural abundance | 90 % |
Bruker Avance - 600 MHz with cryo-probe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
8 | SynArsC | [U-13C; U-15N] | 1 mM | |
9 | DSS | natural abundance | 0.01 % | |
10 | sodium azide | natural abundance | 0.01 % | |
11 | sodium chloride | natural abundance | 50 mM | |
12 | TRIS | natural abundance | 50 mM | |
13 | D2O | natural abundance | 10 % | |
14 | H2O | natural abundance | 90 % |
Bruker Avance - 600 MHz with cryo-probe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
8 | SynArsC | [U-13C; U-15N] | 1 mM | |
9 | DSS | natural abundance | 0.01 % | |
10 | sodium azide | natural abundance | 0.01 % | |
11 | sodium chloride | natural abundance | 50 mM | |
12 | TRIS | natural abundance | 50 mM | |
13 | D2O | natural abundance | 10 % | |
14 | H2O | natural abundance | 90 % |
Bruker Avance - 600 MHz with cryo-probe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
8 | SynArsC | [U-13C; U-15N] | 1 mM | |
9 | DSS | natural abundance | 0.01 % | |
10 | sodium azide | natural abundance | 0.01 % | |
11 | sodium chloride | natural abundance | 50 mM | |
12 | TRIS | natural abundance | 50 mM | |
13 | D2O | natural abundance | 10 % | |
14 | H2O | natural abundance | 90 % |
Bruker Avance - 600 MHz with cryo-probe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
8 | SynArsC | [U-13C; U-15N] | 1 mM | |
9 | DSS | natural abundance | 0.01 % | |
10 | sodium azide | natural abundance | 0.01 % | |
11 | sodium chloride | natural abundance | 50 mM | |
12 | TRIS | natural abundance | 50 mM | |
13 | D2O | natural abundance | 10 % | |
14 | H2O | natural abundance | 90 % |
Bruker Avance - 600 MHz with cryo-probe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | SynArsC | [U-15N] | 1 mM | |
2 | DSS | natural abundance | 0.01 % | |
3 | sodium azide | natural abundance | 0.01 % | |
4 | sodium chloride | natural abundance | 50 mM | |
5 | TRIS | natural abundance | 50 mM | |
6 | D2O | natural abundance | 10 % | |
7 | H2O | natural abundance | 90 % |
Bruker Avance - 600 MHz with cryo-probe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
8 | SynArsC | [U-13C; U-15N] | 1 mM | |
9 | DSS | natural abundance | 0.01 % | |
10 | sodium azide | natural abundance | 0.01 % | |
11 | sodium chloride | natural abundance | 50 mM | |
12 | TRIS | natural abundance | 50 mM | |
13 | D2O | natural abundance | 10 % | |
14 | H2O | natural abundance | 90 % |
Bruker Avance - 600 MHz with cryo-probe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
8 | SynArsC | [U-13C; U-15N] | 1 mM | |
9 | DSS | natural abundance | 0.01 % | |
10 | sodium azide | natural abundance | 0.01 % | |
11 | sodium chloride | natural abundance | 50 mM | |
12 | TRIS | natural abundance | 50 mM | |
13 | D2O | natural abundance | 10 % | |
14 | H2O | natural abundance | 90 % |
Bruker Avance - 600 MHz with cryo-probe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
8 | SynArsC | [U-13C; U-15N] | 1 mM | |
9 | DSS | natural abundance | 0.01 % | |
10 | sodium azide | natural abundance | 0.01 % | |
11 | sodium chloride | natural abundance | 50 mM | |
12 | TRIS | natural abundance | 50 mM | |
13 | D2O | natural abundance | 10 % | |
14 | H2O | natural abundance | 90 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints | combined_17077_2myt.nef |
Input source #2: Coordindates | 2myt.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:8:CYS:SG | A:80:CYS:SG | unknown | unknown, CA 58.599 ppm | 2.038 |
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------- GSHMKKVMFVCKRNSSRSQMAEGFAKTLGAGKIAVTSSGLESSRVHPTAIAMMEEVGIDISGQTSDPIENFNADDYDVVISLCGSGVNLPPEWVTQEIFE |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GSHMKKVMFVCKRNSSRSQMAEGFAKTLGAGKIAVTSSGLESSRVHPTAIAMMEEVGIDISGQTSDPIENFNADDYDVVISLCGSGVNLPPEWVTQEIFE --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 100-------110-------120-------130- DWQLEDPDGQSLEVFRTVRGQVKERVENLIAKIS |||||||||||||||||||||||||||||||||| DWQLEDPDGQSLEVFRTVRGQVKERVENLIAKIS -------110-------120-------130----
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 134 | 0 | 0 | 100.0 |
Content subtype: combined_17077_2myt.nef
Assigned chemical shifts
-----------10--------20--------30--------40--------50--------60--------70--------80--------90------- GSHMKKVMFVCKRNSSRSQMAEGFAKTLGAGKIAVTSSGLESSRVHPTAIAMMEEVGIDISGQTSDPIENFNADDYDVVISLCGSGVNLPPEWVTQEIFE |||||||| | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| |||||||||||||||| ...MKKVMFVC..N..RSQMAEGFAKTLGAGKIAVTSSGLESSRVHPTAIAMMEEVGIDISGQTSDPIENFNADDYDVVISLC.SGVNLPPEWVTQEIFE 100-------110-------120-------130- DWQLEDPDGQSLEVFRTVRGQVKERVENLIAKIS |||||||||||||||||||||||||||||||||| DWQLEDPDGQSLEVFRTVRGQVKERVENLIAKIS
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 783 | 681 | 87.0 |
13C chemical shifts | 585 | 506 | 86.5 |
15N chemical shifts | 148 | 123 | 83.1 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 274 | 253 | 92.3 |
13C chemical shifts | 268 | 233 | 86.9 |
15N chemical shifts | 129 | 110 | 85.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 509 | 428 | 84.1 |
13C chemical shifts | 317 | 273 | 86.1 |
15N chemical shifts | 19 | 13 | 68.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 77 | 74 | 96.1 |
13C chemical shifts | 77 | 74 | 96.1 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 45 | 28 | 62.2 |
13C chemical shifts | 43 | 19 | 44.2 |
15N chemical shifts | 2 | 2 | 100.0 |
Covalent bonds
Distance restraints
-----------10--------20--------30--------40--------50--------60--------70--------80--------90------- GSHMKKVMFVCKRNSSRSQMAEGFAKTLGAGKIAVTSSGLESSRVHPTAIAMMEEVGIDISGQTSDPIENFNADDYDVVISLCGSGVNLPPEWVTQEIFE |||||||| | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| |||||||||||||||| ...MKKVMFVC..N..RSQMAEGFAKTLGAGKIAVTSSGLESSRVHPTAIAMMEEVGIDISGQTSDPIENFNADDYDVVISL..SGVNLPPEWVTQEIFE 100-------110-------120-------130- DWQLEDPDGQSLEVFRTVRGQVKERVENLIAKIS |||||||||||||||||||||||||||||||||| DWQLEDPDGQSLEVFRTVRGQVKERVENLIAKIS