Solution structure of oxidised RsrA and without zinc ion
GSHMSAGEPH ETDCSEILDH LYEFLDKEMP DSDAVKFEHH FEESSPCLEK YGLEQAVKKL VKRAAGQDDV PGDLRAKVMG RLDLIRSGQS VPEHDVAAAP SSSAPQES
ID | Type | Value order | Atom ID 1 | Atom ID 2 |
---|---|---|---|---|
1 | disulfide | sing | 1:CYS14:SG | 1:CYS47:SG |
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 85.2 % (1016 of 1192) | 93.1 % (579 of 622) | 73.5 % (342 of 465) | 90.5 % (95 of 105) |
Backbone | 94.8 % (601 of 634) | 94.4 % (204 of 216) | 95.3 % (302 of 317) | 94.1 % (95 of 101) |
Sidechain | 77.7 % (512 of 659) | 92.4 % (375 of 406) | 55.0 % (137 of 249) | 0.0 % (0 of 4) |
Aromatic | 42.9 % (30 of 70) | 85.7 % (30 of 35) | 0.0 % (0 of 35) | |
Methyl | 75.5 % (71 of 94) | 97.9 % (46 of 47) | 53.2 % (25 of 47) |
1. ANTI-SIGMA FACTOR RSRA
GSHMSAGEPH ETDCSEILDH LYEFLDKEMP DSDAVKFEHH FEESSPCLEK YGLEQAVKKL VKRAAGQDDV PGDLRAKVMG RLDLIRSGQS VPEHDVAAAP SSSAPQESSolvent system 5% D2O/(5% water, Pressure 1 atm, Temperature 298.000 K, pH 7.100, Details 1-1.5mM
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | ANTI-SIGMA FACTOR RSRA | [U-13C; U-15N] | 1.25 mM |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | indirect | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | indirect | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | indirect | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | indirect | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.1013291 |
Bruker Avance - 700 MHz
State isotropic, Solvent system 5% D2O/(5% water, Pressure 1 atm, Temperature 298.000 K, pH 7.100, Details 1-1.5mM
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | ANTI-SIGMA FACTOR RSRA | [U-13C; U-15N] | 1.25 mM |
Bruker Avance - 700 MHz
State isotropic, Solvent system 5% D2O/(5% water, Pressure 1 atm, Temperature 298.000 K, pH 7.100, Details 1-1.5mM
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | ANTI-SIGMA FACTOR RSRA | [U-13C; U-15N] | 1.25 mM |
Bruker Avance - 700 MHz
State isotropic, Solvent system 5% D2O/(5% water, Pressure 1 atm, Temperature 298.000 K, pH 7.100, Details 1-1.5mM
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | ANTI-SIGMA FACTOR RSRA | [U-13C; U-15N] | 1.25 mM |
Bruker Avance - 700 MHz
State isotropic, Solvent system 5% D2O/(5% water, Pressure 1 atm, Temperature 298.000 K, pH 7.100, Details 1-1.5mM
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | ANTI-SIGMA FACTOR RSRA | [U-13C; U-15N] | 1.25 mM |
Bruker Avance - 700 MHz
State isotropic, Solvent system 5% D2O/(5% water, Pressure 1 atm, Temperature 298.000 K, pH 7.100, Details 1-1.5mM
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | ANTI-SIGMA FACTOR RSRA | [U-13C; U-15N] | 1.25 mM |
Bruker Avance - 700 MHz
State isotropic, Solvent system 5% D2O/(5% water, Pressure 1 atm, Temperature 298.000 K, pH 7.100, Details 1-1.5mM
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | ANTI-SIGMA FACTOR RSRA | [U-13C; U-15N] | 1.25 mM |
Bruker Avance - 700 MHz
State isotropic, Solvent system 5% D2O/(5% water, Pressure 1 atm, Temperature 298.000 K, pH 7.100, Details 1-1.5mM
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | ANTI-SIGMA FACTOR RSRA | [U-13C; U-15N] | 1.25 mM |
Bruker Avance - 700 MHz
State isotropic, Solvent system 5% D2O/(5% water, Pressure 1 atm, Temperature 298.000 K, pH 7.100, Details 1-1.5mM
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | ANTI-SIGMA FACTOR RSRA | [U-13C; U-15N] | 1.25 mM |
Bruker Avance - 700 MHz
State isotropic, Solvent system 5% D2O/(5% water, Pressure 1 atm, Temperature 298.000 K, pH 7.100, Details 1-1.5mM
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | ANTI-SIGMA FACTOR RSRA | [U-13C; U-15N] | 1.25 mM |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints, RDC restraints | combined_25956_5frh.nef |
Input source #2: Coordindates | 5frh.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:11:CYS:SG | A:44:CYS:SG | oxidized, CA 55.59, CB 37.462 ppm | oxidized, CA 58.45, CB 38.478 ppm | 2.035 |
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------- GSHMSAGEPHETDCSEILDHLYEFLDKEMPDSDAVKFEHHFEESSPCLEKYGLEQAVKKLVKRAAGQDDVPGDLRAKVMGRLDLIRSGQSVPEHDVAAAP |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GSHMSAGEPHETDCSEILDHLYEFLDKEMPDSDAVKFEHHFEESSPCLEKYGLEQAVKKLVKRAAGQDDVPGDLRAKVMGRLDLIRSGQSVPEHDVAAAP --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 100----- SSSAPQES |||||||| SSSAPQES --------
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 108 | 0 | 0 | 100.0 |
Content subtype: combined_25956_5frh.nef
Assigned chemical shifts
-----------10--------20--------30--------40--------50--------60--------70--------80--------90------- GSHMSAGEPHETDCSEILDHLYEFLDKEMPDSDAVKFEHHFEESSPCLEKYGLEQAVKKLVKRAAGQDDVPGDLRAKVMGRLDLIRSGQSVPEHDVAAAP ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ...MSAGEPHETDCSEILDHLYEFLDKEMPDSDAVKFEHHFEESSPCLEKYGLEQAVKKLVKRAAGQDDVPGDLRAKVMGRLDLIRSGQSVPEHDVAAAP 100----- SSSAPQES |||||||| SSSAPQES
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
9 | THR | HG1 | 4.767 |
29 | SER | HG | 4.783 |
59 | LYS | HZ1 | 7.998 |
59 | LYS | HZ2 | 7.998 |
59 | LYS | HZ3 | 7.998 |
91 | HIS | HD1 | 7.009 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 622 | 577 | 92.8 |
13C chemical shifts | 465 | 327 | 70.3 |
15N chemical shifts | 109 | 92 | 84.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 216 | 203 | 94.0 |
13C chemical shifts | 216 | 200 | 92.6 |
15N chemical shifts | 101 | 92 | 91.1 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 406 | 374 | 92.1 |
13C chemical shifts | 249 | 127 | 51.0 |
15N chemical shifts | 8 | 0 | 0.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 50 | 49 | 98.0 |
13C chemical shifts | 50 | 20 | 40.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 35 | 30 | 85.7 |
13C chemical shifts | 35 | 0 | 0.0 |
Covalent bonds
Distance restraints
-----------10--------20--------30--------40--------50--------60--------70--------80--------90------- GSHMSAGEPHETDCSEILDHLYEFLDKEMPDSDAVKFEHHFEESSPCLEKYGLEQAVKKLVKRAAGQDDVPGDLRAKVMGRLDLIRSGQSVPEHDVAAAP |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ....SAGEPHETDCSEILDHLYEFLDKEMPDSDAVKFEHHFEESSPCLEKYGLEQAVKKLVKRAAGQDDVPGDLRAKVMGRLDLIRSGQSVPEHDVAAAP 100----- SSSAPQES |||||||| SSSAPQES
-----------10--------20--------30--------40--------50--------60--------70--------80--------90------- GSHMSAGEPHETDCSEILDHLYEFLDKEMPDSDAVKFEHHFEESSPCLEKYGLEQAVKKLVKRAAGQDDVPGDLRAKVMGRLDLIRSGQSVPEHDVAAAP | | |||||||||| |||| || ||||||||||||||||||||||||||||| ||||| |||||| || |||| ||||| ||| ....S........C.EILDHLYEFL.KEMP...AV.FEHHFEESSPCLEKYGLEQAVKKLVKRAA.QDDVP..LRAKVM.RL.LIRS.QSVPE..VAA -----------10--------20--------30--------40--------50--------60--------70--------80--------90----- 100----- SSSAPQES
Dihedral angle restraints
-----------10--------20--------30--------40--------50--------60--------70--------80--------90------- GSHMSAGEPHETDCSEILDHLYEFLDKEMPDSDAVKFEHHFEESSPCLEKYGLEQAVKKLVKRAAGQDDVPGDLRAKVMGRLDLIRSGQSVPEHDVAAAP |||||||||||||||| |||||||| |||||||||||| |||||||| ||||||||||||||||| ............DCSEILDHLYEFLDKE.PDSDAVKF..HFEESSPCLEKY.LEQAVKKL...........GDLRAKVMGRLDLIRSG............ -----------10--------20--------30--------40--------50--------60--------70--------80--------90------- 100----- SSSAPQES |||| SSSA 100-
RDC restraints