Solution structure of reduced and zinc-bound RsrA
GSHMSAGEPH ETDCSEILDH LYEFLDKEMP DSDAVKFEHH FEESSPCLEK YGLEQAVKKL VKRAAGQDDV PGDLRAKVMG RLDLIRSGQS VPEHDVAAAP SSSAPQES
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 76.3 % (909 of 1192) | 83.3 % (518 of 622) | 63.7 % (296 of 465) | 90.5 % (95 of 105) |
Backbone | 91.8 % (582 of 634) | 93.1 % (201 of 216) | 91.2 % (289 of 317) | 91.1 % (92 of 101) |
Sidechain | 63.3 % (417 of 659) | 78.1 % (317 of 406) | 39.0 % (97 of 249) | 75.0 % (3 of 4) |
Aromatic | 42.9 % (30 of 70) | 85.7 % (30 of 35) | 0.0 % (0 of 35) | |
Methyl | 60.6 % (57 of 94) | 95.7 % (45 of 47) | 25.5 % (12 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_25955_5frf.nef |
Input source #2: Coordindates | 5frf.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 | 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) |
---|---|---|---|---|
2:1:ZN:ZN | 1:14:CYS:SG | unknown | unknown | n/a |
2:1:ZN:ZN | 1:44:SER:OG | unknown | unknown | n/a |
2:1:ZN:ZN | 1:40:HIS:NE2 | unknown | unknown | n/a |
2:1:ZN:ZN | 1:47:CYS:SG | unknown | unknown | n/a |
Non-standard residues
Chain_ID | Seq_ID | Comp_ID | Chem_comp_name | Experimental evidences |
---|---|---|---|---|
B | 1 | ZN | ZINC ION | None |
Sequence 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_25955_5frf.nef
Assigned chemical shifts
-----------10--------20--------30--------40--------50--------60--------70--------80--------90------- GSHMSAGEPHETDCSEILDHLYEFLDKEMPDSDAVKFEHHFEESSPCLEKYGLEQAVKKLVKRAAGQDDVPGDLRAKVMGRLDLIRSGQSVPEHDVAAAP |||||||||||||||||||||||||||||||||||||||||||| |||||||||||||||||||||||||||||||||||||||||||||||||| ...MSAGEPHETDCSEILDHLYEFLDKEMPDSDAVKFEHHFEESSPC...YGLEQAVKKLVKRAAGQDDVPGDLRAKVMGRLDLIRSGQSVPEHDVAAAP 100----- SSSAPQES |||||||| SSSAPQES
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
17 | HIS | HD1 | 6.996 |
37 | HIS | HD1 | 7.371 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
13C chemical shifts | 465 | 289 | 62.2 |
1H chemical shifts | 622 | 504 | 81.0 |
15N chemical shifts | 109 | 93 | 85.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
13C chemical shifts | 216 | 196 | 90.7 |
1H chemical shifts | 216 | 196 | 90.7 |
15N chemical shifts | 101 | 90 | 89.1 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
13C chemical shifts | 249 | 93 | 37.3 |
1H chemical shifts | 406 | 308 | 75.9 |
15N chemical shifts | 8 | 3 | 37.5 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
13C chemical shifts | 50 | 10 | 20.0 |
1H chemical shifts | 50 | 46 | 92.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
13C chemical shifts | 35 | 0 | 0.0 |
1H chemical shifts | 35 | 30 | 85.7 |
Covalent bonds
Distance restraints
-----------10--------20--------30--------40--------50--------60--------70--------80--------90------- GSHMSAGEPHETDCSEILDHLYEFLDKEMPDSDAVKFEHHFEESSPCLEKYGLEQAVKKLVKRAAGQDDVPGDLRAKVMGRLDLIRSGQSVPEHDVAAAP ||||||||||||||||||||||||||||||||||||||||||| |||||||||||||||||||||||||||||||||||||||||||||||||| ....SAGEPHETDCSEILDHLYEFLDKEMPDSDAVKFEHHFEESSPC...YGLEQAVKKLVKRAAGQDDVPGDLRAKVMGRLDLIRSGQSVPEHDVAAAP 100----- SSSAPQES || ||||| SS.APQES
Dihedral angle restraints
-----------10--------20--------30--------40--------50--------60--------70--------80--------90------- GSHMSAGEPHETDCSEILDHLYEFLDKEMPDSDAVKFEHHFEESSPCLEKYGLEQAVKKLVKRAAGQDDVPGDLRAKVMGRLDLIRSGQSVPEHDVAAAP ||| ||||||||||||||||||||||||||||||| ||| |||||||||| ||||||||||||||||| ......GEP..TDCSEILDHLYEFLDKEMPDSDAVKFEHHFE..SPC.....LEQAVKKLVK..........DLRAKVMGRLDLIRSGQ -----------10--------20--------30--------40--------50--------60--------70--------80------ 100----- SSSAPQES
RDC restraints