Solution Structure of a putative thiol-disulfide oxidoreductase from Bacteroides vulgatus
MSLRSGNPSA ASFSYPDING KTVSLADLKG KYIYIDVWAT WCGPCRGELP ALKELEEKYA GKDIHFVSLS CDKNKKAWEN MVTKDQLKGI QLHMGTDRTF MDAYLINGIP RFILLDRDGK IISANMTRPS DPKTAEKFNE LLGLEGHHHH HH
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 92.4 % (1651 of 1787) | 91.6 % (854 of 932) | 93.0 % (649 of 698) | 94.3 % (148 of 157) |
Backbone | 96.1 % (863 of 898) | 95.8 % (296 of 309) | 97.1 % (431 of 444) | 93.8 % (136 of 145) |
Sidechain | 89.8 % (924 of 1029) | 89.6 % (558 of 623) | 89.8 % (354 of 394) | 100.0 % (12 of 12) |
Aromatic | 86.7 % (137 of 158) | 87.3 % (69 of 79) | 85.5 % (65 of 76) | 100.0 % (3 of 3) |
Methyl | 98.7 % (148 of 150) | 100.0 % (75 of 75) | 97.3 % (73 of 75) |
1. putative thiol-disulfide oxidoreductase
MSLRSGNPSA ASFSYPDING KTVSLADLKG KYIYIDVWAT WCGPCRGELP ALKELEEKYA GKDIHFVSLS CDKNKKAWEN MVTKDQLKGI QLHMGTDRTF MDAYLINGIP RFILLDRDGK IISANMTRPS DPKTAEKFNE LLGLEGHHHH HHSolvent system 90% H2O, 10% D2O, Pressure 1 atm, Temperature 303 K, pH 5.8, Details 20mM Na phosphate buffer, 50mM NaCl, pH 5.8, 1mM DTT, 1mM EDTA
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | putative thiol-disulfide oxidoreductase | [U-100% 13C; U-100% 15N] | 1 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 50 mM | |
4 | DTT | natural abundance | 1 mM | |
5 | EDTA | natural abundance | 1 mM | |
6 | D2O | [U-100% 2H] | 10 % | |
7 | DSS | natural abundance | 0.2 mM | |
8 | H2O | natural abundance | 90 % |
Solvent system 100% D2O, Pressure 1 atm, Temperature 303 K, pH 5.8, Details 20mM Na phosphate buffer, 50mM NaCl, pD5.4, 1mM DTT, 1mM EDTA
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
9 | putative thiol-disulfide oxidoreductase | [U-100% 13C; U-100% 15N] | 1 mM | |
10 | sodium phosphate | natural abundance | 20 mM | |
11 | sodium chloride | natural abundance | 50 mM | |
12 | DTT | natural abundance | 1 mM | |
13 | EDTA | natural abundance | 1 mM | |
14 | D2O | [U-100% 2H] | 100 % | |
15 | DSS | natural abundance | 0.2 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 |
Varian Inova - 600 MHz
State isotropic, Solvent system 90% H2O, 10% D2O, Pressure 1 atm, Temperature 303 K, pH 5.8, Details 20mM Na phosphate buffer, 50mM NaCl, pH 5.8, 1mM DTT, 1mM EDTA
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | putative thiol-disulfide oxidoreductase | [U-100% 13C; U-100% 15N] | 1 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 50 mM | |
4 | DTT | natural abundance | 1 mM | |
5 | EDTA | natural abundance | 1 mM | |
6 | D2O | [U-100% 2H] | 10 % | |
7 | DSS | natural abundance | 0.2 mM | |
8 | H2O | natural abundance | 90 % |
Varian Inova - 600 MHz
State isotropic, Solvent system 90% H2O, 10% D2O, Pressure 1 atm, Temperature 303 K, pH 5.8, Details 20mM Na phosphate buffer, 50mM NaCl, pH 5.8, 1mM DTT, 1mM EDTA
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | putative thiol-disulfide oxidoreductase | [U-100% 13C; U-100% 15N] | 1 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 50 mM | |
4 | DTT | natural abundance | 1 mM | |
5 | EDTA | natural abundance | 1 mM | |
6 | D2O | [U-100% 2H] | 10 % | |
7 | DSS | natural abundance | 0.2 mM | |
8 | H2O | natural abundance | 90 % |
Varian Inova - 600 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 303 K, pH 5.8, Details 20mM Na phosphate buffer, 50mM NaCl, pD5.4, 1mM DTT, 1mM EDTA
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
9 | putative thiol-disulfide oxidoreductase | [U-100% 13C; U-100% 15N] | 1 mM | |
10 | sodium phosphate | natural abundance | 20 mM | |
11 | sodium chloride | natural abundance | 50 mM | |
12 | DTT | natural abundance | 1 mM | |
13 | EDTA | natural abundance | 1 mM | |
14 | D2O | [U-100% 2H] | 100 % | |
15 | DSS | natural abundance | 0.2 mM |
Varian Inova - 600 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 303 K, pH 5.8, Details 20mM Na phosphate buffer, 50mM NaCl, pD5.4, 1mM DTT, 1mM EDTA
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
9 | putative thiol-disulfide oxidoreductase | [U-100% 13C; U-100% 15N] | 1 mM | |
10 | sodium phosphate | natural abundance | 20 mM | |
11 | sodium chloride | natural abundance | 50 mM | |
12 | DTT | natural abundance | 1 mM | |
13 | EDTA | natural abundance | 1 mM | |
14 | D2O | [U-100% 2H] | 100 % | |
15 | DSS | natural abundance | 0.2 mM |
Varian Inova - 600 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 303 K, pH 5.8, Details 20mM Na phosphate buffer, 50mM NaCl, pD5.4, 1mM DTT, 1mM EDTA
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
9 | putative thiol-disulfide oxidoreductase | [U-100% 13C; U-100% 15N] | 1 mM | |
10 | sodium phosphate | natural abundance | 20 mM | |
11 | sodium chloride | natural abundance | 50 mM | |
12 | DTT | natural abundance | 1 mM | |
13 | EDTA | natural abundance | 1 mM | |
14 | D2O | [U-100% 2H] | 100 % | |
15 | DSS | natural abundance | 0.2 mM |
Varian Inova - 600 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 303 K, pH 5.8, Details 20mM Na phosphate buffer, 50mM NaCl, pD5.4, 1mM DTT, 1mM EDTA
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
9 | putative thiol-disulfide oxidoreductase | [U-100% 13C; U-100% 15N] | 1 mM | |
10 | sodium phosphate | natural abundance | 20 mM | |
11 | sodium chloride | natural abundance | 50 mM | |
12 | DTT | natural abundance | 1 mM | |
13 | EDTA | natural abundance | 1 mM | |
14 | D2O | [U-100% 2H] | 100 % | |
15 | DSS | natural abundance | 0.2 mM |
Bruker DRX - 600 MHz
State isotropic, Solvent system 90% H2O, 10% D2O, Pressure 1 atm, Temperature 303 K, pH 5.8, Details 20mM Na phosphate buffer, 50mM NaCl, pH 5.8, 1mM DTT, 1mM EDTA
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | putative thiol-disulfide oxidoreductase | [U-100% 13C; U-100% 15N] | 1 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 50 mM | |
4 | DTT | natural abundance | 1 mM | |
5 | EDTA | natural abundance | 1 mM | |
6 | D2O | [U-100% 2H] | 10 % | |
7 | DSS | natural abundance | 0.2 mM | |
8 | H2O | natural abundance | 90 % |
Bruker DRX - 600 MHz
State isotropic, Solvent system 90% H2O, 10% D2O, Pressure 1 atm, Temperature 303 K, pH 5.8, Details 20mM Na phosphate buffer, 50mM NaCl, pH 5.8, 1mM DTT, 1mM EDTA
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | putative thiol-disulfide oxidoreductase | [U-100% 13C; U-100% 15N] | 1 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 50 mM | |
4 | DTT | natural abundance | 1 mM | |
5 | EDTA | natural abundance | 1 mM | |
6 | D2O | [U-100% 2H] | 10 % | |
7 | DSS | natural abundance | 0.2 mM | |
8 | H2O | natural abundance | 90 % |
Bruker DRX - 600 MHz
State isotropic, Solvent system 90% H2O, 10% D2O, Pressure 1 atm, Temperature 303 K, pH 5.8, Details 20mM Na phosphate buffer, 50mM NaCl, pH 5.8, 1mM DTT, 1mM EDTA
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | putative thiol-disulfide oxidoreductase | [U-100% 13C; U-100% 15N] | 1 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 50 mM | |
4 | DTT | natural abundance | 1 mM | |
5 | EDTA | natural abundance | 1 mM | |
6 | D2O | [U-100% 2H] | 10 % | |
7 | DSS | natural abundance | 0.2 mM | |
8 | H2O | natural abundance | 90 % |
Bruker DRX - 600 MHz
State isotropic, Solvent system 90% H2O, 10% D2O, Pressure 1 atm, Temperature 303 K, pH 5.8, Details 20mM Na phosphate buffer, 50mM NaCl, pH 5.8, 1mM DTT, 1mM EDTA
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | putative thiol-disulfide oxidoreductase | [U-100% 13C; U-100% 15N] | 1 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 50 mM | |
4 | DTT | natural abundance | 1 mM | |
5 | EDTA | natural abundance | 1 mM | |
6 | D2O | [U-100% 2H] | 10 % | |
7 | DSS | natural abundance | 0.2 mM | |
8 | H2O | natural abundance | 90 % |
Bruker DRX - 600 MHz
State isotropic, Solvent system 90% H2O, 10% D2O, Pressure 1 atm, Temperature 303 K, pH 5.8, Details 20mM Na phosphate buffer, 50mM NaCl, pH 5.8, 1mM DTT, 1mM EDTA
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | putative thiol-disulfide oxidoreductase | [U-100% 13C; U-100% 15N] | 1 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 50 mM | |
4 | DTT | natural abundance | 1 mM | |
5 | EDTA | natural abundance | 1 mM | |
6 | D2O | [U-100% 2H] | 10 % | |
7 | DSS | natural abundance | 0.2 mM | |
8 | H2O | natural abundance | 90 % |
Bruker DRX - 600 MHz
State isotropic, Solvent system 90% H2O, 10% D2O, Pressure 1 atm, Temperature 303 K, pH 5.8, Details 20mM Na phosphate buffer, 50mM NaCl, pH 5.8, 1mM DTT, 1mM EDTA
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | putative thiol-disulfide oxidoreductase | [U-100% 13C; U-100% 15N] | 1 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 50 mM | |
4 | DTT | natural abundance | 1 mM | |
5 | EDTA | natural abundance | 1 mM | |
6 | D2O | [U-100% 2H] | 10 % | |
7 | DSS | natural abundance | 0.2 mM | |
8 | H2O | natural abundance | 90 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_17927_2lja.nef |
Input source #2: Coordindates | 2lja.cif |
Diamagnetism of the molecular assembly | True (excluding Oxygen atoms) |
Whether the assembly has a disulfide bond | None |
Whether the assembly has a other bond | None |
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)
NoneNon-standard residues
NoneSequence alignments
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MSLRSGNPSAASFSYPDINGKTVSLADLKGKYIYIDVWATWCGPCRGELPALKELEEKYAGKDIHFVSLSCDKNKKAWENMVTKDQLKGIQLHMGTDRTF |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MSLRSGNPSAASFSYPDINGKTVSLADLKGKYIYIDVWATWCGPCRGELPALKELEEKYAGKDIHFVSLSCDKNKKAWENMVTKDQLKGIQLHMGTDRTF -------110-------120-------130-------140-------150-- MDAYLINGIPRFILLDRDGKIISANMTRPSDPKTAEKFNELLGLEGHHHHHH |||||||||||||||||||||||||||||||||||||||||||||||||||| MDAYLINGIPRFILLDRDGKIISANMTRPSDPKTAEKFNELLGLEGHHHHHH
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 152 | 0 | 0 | 100.0 |
Content subtype: combined_17927_2lja.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MSLRSGNPSAASFSYPDINGKTVSLADLKGKYIYIDVWATWCGPCRGELPALKELEEKYAGKDIHFVSLSCDKNKKAWENMVTKDQLKGIQLHMGTDRTF ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .SLRSGNPSAASFSYPDINGKTVSLADLKGKYIYIDVWATWCGPCRGELPALKELEEKYAGKDIHFVSLSCDKNKKAWENMVTKDQLKGIQLHMGTDRTF -------110-------120-------130-------140-------150-- MDAYLINGIPRFILLDRDGKIISANMTRPSDPKTAEKFNELLGLEGHHHHHH |||||||||||||||||||||||||||||||||||||||||||||| || MDAYLINGIPRFILLDRDGKIISANMTRPSDPKTAEKFNELLGLEG....HH
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 932 | 849 | 91.1 |
13C chemical shifts | 698 | 644 | 92.3 |
15N chemical shifts | 163 | 153 | 93.9 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 309 | 295 | 95.5 |
13C chemical shifts | 304 | 292 | 96.1 |
15N chemical shifts | 145 | 136 | 93.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 623 | 554 | 88.9 |
13C chemical shifts | 394 | 352 | 89.3 |
15N chemical shifts | 18 | 17 | 94.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 80 | 79 | 98.8 |
13C chemical shifts | 80 | 79 | 98.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 79 | 67 | 84.8 |
13C chemical shifts | 76 | 64 | 84.2 |
15N chemical shifts | 3 | 3 | 100.0 |
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MSLRSGNPSAASFSYPDINGKTVSLADLKGKYIYIDVWATWCGPCRGELPALKELEEKYAGKDIHFVSLSCDKNKKAWENMVTKDQLKGIQLHMGTDRTF ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .SLRSGNPSAASFSYPDINGKTVSLADLKGKYIYIDVWATWCGPCRGELPALKELEEKYAGKDIHFVSLSCDKNKKAWENMVTKDQLKGIQLHMGTDRTF --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110-------120-------130-------140-------150-- MDAYLINGIPRFILLDRDGKIISANMTRPSDPKTAEKFNELLGLEGHHHHHH |||||||||||||||||||||||||||||||||||||||||||||| MDAYLINGIPRFILLDRDGKIISANMTRPSDPKTAEKFNELLGLEG -------110-------120-------130-------140------
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MSLRSGNPSAASFSYPDINGKTVSLADLKGKYIYIDVWATWCGPCRGELPALKELEEKYAGKDIHFVSLSCDKNKKAWENMVTKDQLKGIQLHMGTDRTF | | | ||||| |||| |||||||| |||||||||||| || | ||| ||||| | |||| |||| ||||||| ||| ||| || .S.R.G..SAASF.YPDI...TVSLADLK.KYIYIDVWATWC...RG.L.ALK.LEEKY....I.FVSL..DKNK.AWENMVT...LKG.QLH.....TF --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110-------120-------130-------140-------150-- MDAYLINGIPRFILLDRDGKIISANMTRPSDPKTAEKFNELLGLEGHHHHHH |||||| | ||| ||||||| | | | | ||| MDAYLI..I...ILL.RDGKIIS...T..S..K..E.....LGL -------110-------120-------130-------140----
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MSLRSGNPSAASFSYPDINGKTVSLADLKGKYIYIDVWATWCGPCRGELPALKELEEKYAGKDIHFVSLSCDKNKKAWENMVTKDQLKGIQLHMGTDRTF ||||||| |||||| ||||||||| ||||||||||||||||||| ||||||||| ||||||||||||| |||||| ||| ...........SFSYPDI.GKTVSL......YIYIDVWAT..GPCRGELPALKELEEKYAG.DIHFVSLSC..NKKAWENMVTKDQ..GIQLHM...RTF --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110-------120-------130-------140-------150-- MDAYLINGIPRFILLDRDGKIISANMTRPSDPKTAEKFNELLGLEGHHHHHH ||||| |||||||| |||||| |||||||||||||| MDAYL....PRFILLDR.GKIISA......DPKTAEKFNELLGL -------110-------120-------130-------140----