Solution structure of a thiol:disulfide interchange protein from Bacteroides sp.
MSLATGSVAP AITGIDLKGN SVSLNDFKGK YVLVDFWFAG CSWCRKETPY LLKTYNAFKD KGFTIYGVST DRREEDWKKA IEEDKSYWNQ VLLQKDDVKD VLESYCIVGF PHIILVDPEG KIVAKELRGD DLYNTVEKFV NGAKEGHHHH HH
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 93.2 % (1682 of 1805) | 91.6 % (855 of 933) | 94.9 % (676 of 712) | 94.4 % (151 of 160) |
Backbone | 95.0 % (859 of 904) | 93.3 % (291 of 312) | 96.4 % (428 of 444) | 94.6 % (140 of 148) |
Sidechain | 92.0 % (958 of 1041) | 90.8 % (564 of 621) | 93.9 % (383 of 408) | 91.7 % (11 of 12) |
Aromatic | 85.6 % (173 of 202) | 86.1 % (87 of 101) | 84.5 % (82 of 97) | 100.0 % (4 of 4) |
Methyl | 98.8 % (160 of 162) | 97.5 % (79 of 81) | 100.0 % (81 of 81) |
1. thiol:disulfide interchange protein
MSLATGSVAP AITGIDLKGN SVSLNDFKGK YVLVDFWFAG CSWCRKETPY LLKTYNAFKD KGFTIYGVST DRREEDWKKA IEEDKSYWNQ VLLQKDDVKD VLESYCIVGF PHIILVDPEG KIVAKELRGD DLYNTVEKFV NGAKEGHHHH HHSolvent system 90% H2O, 10% D2O, Pressure 1 atm, Temperature 303 K, pH 7.0, Details 20mM Na phosphate buffer, 50mM NaCl, pH 7.0, 1mM DTT, 1mM EDTA
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | thiol:disulfide interchange protein | [U-13C; U-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 |
Solvent system 100% D2O, Pressure 1 atm, Temperature 303 K, pH 7.0, Details 20mM Na phosphate buffer, 50mM NaCl, pD6.6, 1mM DTT, 1mM EDTA
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | thiol:disulfide interchange protein | [U-13C; U-15N] | 1 mM | |
7 | sodium phosphate | natural abundance | 20 mM | |
8 | sodium chloride | natural abundance | 50 mM | |
9 | DTT | natural abundance | 1 mM | |
10 | EDTA | natural abundance | 1 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 7.0, Details 20mM Na phosphate buffer, 50mM NaCl, pH 7.0, 1mM DTT, 1mM EDTA
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | thiol:disulfide interchange protein | [U-13C; U-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 |
Varian Inova - 600 MHz
State isotropic, Solvent system 90% H2O, 10% D2O, Pressure 1 atm, Temperature 303 K, pH 7.0, Details 20mM Na phosphate buffer, 50mM NaCl, pH 7.0, 1mM DTT, 1mM EDTA
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | thiol:disulfide interchange protein | [U-13C; U-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 |
Varian Inova - 600 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 303 K, pH 7.0, Details 20mM Na phosphate buffer, 50mM NaCl, pD6.6, 1mM DTT, 1mM EDTA
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | thiol:disulfide interchange protein | [U-13C; U-15N] | 1 mM | |
7 | sodium phosphate | natural abundance | 20 mM | |
8 | sodium chloride | natural abundance | 50 mM | |
9 | DTT | natural abundance | 1 mM | |
10 | EDTA | natural abundance | 1 mM |
Varian Inova - 600 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 303 K, pH 7.0, Details 20mM Na phosphate buffer, 50mM NaCl, pD6.6, 1mM DTT, 1mM EDTA
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | thiol:disulfide interchange protein | [U-13C; U-15N] | 1 mM | |
7 | sodium phosphate | natural abundance | 20 mM | |
8 | sodium chloride | natural abundance | 50 mM | |
9 | DTT | natural abundance | 1 mM | |
10 | EDTA | natural abundance | 1 mM |
Bruker Avance - 900 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 303 K, pH 7.0, Details 20mM Na phosphate buffer, 50mM NaCl, pD6.6, 1mM DTT, 1mM EDTA
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | thiol:disulfide interchange protein | [U-13C; U-15N] | 1 mM | |
7 | sodium phosphate | natural abundance | 20 mM | |
8 | sodium chloride | natural abundance | 50 mM | |
9 | DTT | natural abundance | 1 mM | |
10 | EDTA | natural abundance | 1 mM |
Varian Inova - 600 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 303 K, pH 7.0, Details 20mM Na phosphate buffer, 50mM NaCl, pD6.6, 1mM DTT, 1mM EDTA
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | thiol:disulfide interchange protein | [U-13C; U-15N] | 1 mM | |
7 | sodium phosphate | natural abundance | 20 mM | |
8 | sodium chloride | natural abundance | 50 mM | |
9 | DTT | natural abundance | 1 mM | |
10 | EDTA | natural abundance | 1 mM |
Varian Inova - 600 MHz
State isotropic, Solvent system 90% H2O, 10% D2O, Pressure 1 atm, Temperature 303 K, pH 7.0, Details 20mM Na phosphate buffer, 50mM NaCl, pH 7.0, 1mM DTT, 1mM EDTA
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | thiol:disulfide interchange protein | [U-13C; U-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 |
Varian Inova - 600 MHz
State isotropic, Solvent system 90% H2O, 10% D2O, Pressure 1 atm, Temperature 303 K, pH 7.0, Details 20mM Na phosphate buffer, 50mM NaCl, pH 7.0, 1mM DTT, 1mM EDTA
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | thiol:disulfide interchange protein | [U-13C; U-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 |
Varian Inova - 600 MHz
State isotropic, Solvent system 90% H2O, 10% D2O, Pressure 1 atm, Temperature 303 K, pH 7.0, Details 20mM Na phosphate buffer, 50mM NaCl, pH 7.0, 1mM DTT, 1mM EDTA
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | thiol:disulfide interchange protein | [U-13C; U-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 |
Varian Inova - 600 MHz
State isotropic, Solvent system 90% H2O, 10% D2O, Pressure 1 atm, Temperature 303 K, pH 7.0, Details 20mM Na phosphate buffer, 50mM NaCl, pH 7.0, 1mM DTT, 1mM EDTA
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | thiol:disulfide interchange protein | [U-13C; U-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 |
Varian Inova - 600 MHz
State isotropic, Solvent system 90% H2O, 10% D2O, Pressure 1 atm, Temperature 303 K, pH 7.0, Details 20mM Na phosphate buffer, 50mM NaCl, pH 7.0, 1mM DTT, 1mM EDTA
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | thiol:disulfide interchange protein | [U-13C; U-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 |
Varian Inova - 600 MHz
State isotropic, Solvent system 90% H2O, 10% D2O, Pressure 1 atm, Temperature 303 K, pH 7.0, Details 20mM Na phosphate buffer, 50mM NaCl, pH 7.0, 1mM DTT, 1mM EDTA
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | thiol:disulfide interchange protein | [U-13C; U-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 |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_18387_2lrn.nef |
Input source #2: Coordindates | 2lrn.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 MSLATGSVAPAITGIDLKGNSVSLNDFKGKYVLVDFWFAGCSWCRKETPYLLKTYNAFKDKGFTIYGVSTDRREEDWKKAIEEDKSYWNQVLLQKDDVKD |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MSLATGSVAPAITGIDLKGNSVSLNDFKGKYVLVDFWFAGCSWCRKETPYLLKTYNAFKDKGFTIYGVSTDRREEDWKKAIEEDKSYWNQVLLQKDDVKD -------110-------120-------130-------140-------150-- VLESYCIVGFPHIILVDPEGKIVAKELRGDDLYNTVEKFVNGAKEGHHHHHH |||||||||||||||||||||||||||||||||||||||||||||||||||| VLESYCIVGFPHIILVDPEGKIVAKELRGDDLYNTVEKFVNGAKEGHHHHHH
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_18387_2lrn.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MSLATGSVAPAITGIDLKGNSVSLNDFKGKYVLVDFWFAGCSWCRKETPYLLKTYNAFKDKGFTIYGVSTDRREEDWKKAIEEDKSYWNQVLLQKDDVKD ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .SLATGSVAPAITGIDLKGNSVSLNDFKGKYVLVDFWFAGCSWCRKETPYLLKTYNAFKDKGFTIYGVSTDRREEDWKKAIEEDKSYWNQVLLQKDDVKD -------110-------120-------130-------140-------150-- VLESYCIVGFPHIILVDPEGKIVAKELRGDDLYNTVEKFVNGAKEGHHHHHH |||||||||||||||||||||||||||||||||||||||||||||| || VLESYCIVGFPHIILVDPEGKIVAKELRGDDLYNTVEKFVNGAKEG....HH
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 933 | 874 | 93.7 |
13C chemical shifts | 712 | 676 | 94.9 |
15N chemical shifts | 164 | 149 | 90.9 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 312 | 294 | 94.2 |
13C chemical shifts | 304 | 292 | 96.1 |
15N chemical shifts | 148 | 137 | 92.6 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 621 | 580 | 93.4 |
13C chemical shifts | 408 | 384 | 94.1 |
15N chemical shifts | 16 | 12 | 75.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 82 | 81 | 98.8 |
13C chemical shifts | 82 | 81 | 98.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 101 | 86 | 85.1 |
13C chemical shifts | 97 | 82 | 84.5 |
15N chemical shifts | 4 | 4 | 100.0 |
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MSLATGSVAPAITGIDLKGNSVSLNDFKGKYVLVDFWFAGCSWCRKETPYLLKTYNAFKDKGFTIYGVSTDRREEDWKKAIEEDKSYWNQVLLQKDDVKD ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .SLATGSVAPAITGIDLKGNSVSLNDFKGKYVLVDFWFAGCSWCRKETPYLLKTYNAFKDKGFTIYGVSTDRREEDWKKAIEEDKSYWNQVLLQKDDVKD -------110-------120-------130-------140-------150-- VLESYCIVGFPHIILVDPEGKIVAKELRGDDLYNTVEKFVNGAKEGHHHHHH ||||||||||||||||||||||||||||||||||||||||||||| || VLESYCIVGFPHIILVDPEGKIVAKELRGDDLYNTVEKFVNGAKE.....HH
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MSLATGSVAPAITGIDLKGNSVSLNDFKGKYVLVDFWFAGCSWCRKETPYLLKTYNAFKDKGFTIYGVSTDRREEDWKKAIEEDKSYWNQVLLQKDDVKD ||||| || |||||| ||||| ||||||||||||||||||||||||||||| ||| | |||||||| || ||| || || | ||||| ||| ..LATGS.AP.ITGIDL..NSVSL..FKGKYVLVDFWFAGCSWCRKETPYLLKTY.AFK.K.FTIYGVST..RE.DWK.AI...KS.W.QVLLQ.DDV.. --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110-------120-------130-------140-------150-- VLESYCIVGFPHIILVDPEGKIVAKELRGDDLYNTVEKFVNGAKEGHHHHHH || |||| ||||||| | |||||||||| |||||| || VL.SYCI..FPHIILV.P.GKIVAKELRG.DLYNTV..FV -------110-------120-------130-------140
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MSLATGSVAPAITGIDLKGNSVSLNDFKGKYVLVDFWFAGCSWCRKETPYLLKTYNAFKDKGFTIYGVSTDRREEDWKKAIEEDKSYWNQVLLQKDDVKD | | ||| | | | | ||||||| |||||||||||| | | |||| |||||||||| | ||| || ......S.A....GID...N.V.L..F...YVLVDFW.........ETPYLLKTYNAF...G.T.YGVS...REEDWKKAIE......N.VLL....VK. --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110-------120-------130-------140-------150-- VLESYCIVGFPHIILVDPEGKIVAKELRGDDLYNTVEKFVNGAKEGHHHHHH ||| | | | |||| ||||| | |||||||||| VLE.Y.I....H.ILVD..GKIVA...R..DLYNTVEKFV -------110-------120-------130-------140
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MSLATGSVAPAITGIDLKGNSVSLNDFKGKYVLVDFWFAGCSWCRKETPYLLKTYNAFKDKGFTIYGVSTDRREEDWKKAIEEDKSYWNQVLLQKDDVKD ||||||||||| ||||||||| |||||||||| ||||||||||||||||||| ||||||||| ||||||||||||| |||||||||||| ......SVAPAITGIDL..NSVSLNDFK.KYVLVDFWFA.CSWCRKETPYLLKTYNAFK..GFTIYGVST..REEDWKKAIEEDK...NQVLLQKDDVKD --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110-------120-------130-------140-------150-- VLESYCIVGFPHIILVDPEGKIVAKELRGDDLYNTVEKFVNGAKEGHHHHHH |||||| ||||||| ||||||| ||||||||||||| VLESYC....PHIILVD..GKIVAKE..GDDLYNTVEKFVN -------110-------120-------130-------140-