Solution structure of protein SF1141 from Shigella flexneri 2a. Northeast Structural Genomics Consortium (NESG) TARGET SFT2.
MNIGRLRDRI TIQTLKQTRD ITGEILETWE DGHTLWASVN MVSSKEAISS GAELAIGTVR IWIRYRKDIN ATSRIKVSTG PLAGRVLNII GQPLPDAART RLEILCREGA EK
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 95.8 % (1237 of 1291) | 95.2 % (640 of 672) | 96.4 % (482 of 500) | 96.6 % (115 of 119) |
Backbone | 96.5 % (643 of 666) | 96.5 % (222 of 230) | 96.6 % (316 of 327) | 96.3 % (105 of 109) |
Sidechain | 95.6 % (696 of 728) | 94.6 % (418 of 442) | 97.1 % (268 of 276) | 100.0 % (10 of 10) |
Aromatic | 91.7 % (44 of 48) | 91.7 % (22 of 24) | 90.5 % (19 of 21) | 100.0 % (3 of 3) |
Methyl | 98.1 % (151 of 154) | 97.4 % (75 of 77) | 98.7 % (76 of 77) |
1. sf1141
MNIGRLRDRI TIQTLKQTRD ITGEILETWE DGHTLWASVN MVSSKEAISS GAELAIGTVR IWIRYRKDIN ATSRIKVSTG PLAGRVLNII GQPLPDAART RLEILCREGA EKSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | sf1141 | [U-13C; U-15N] | 0.5 mM | |
2 | TRIS | natural abundance | 10 mM | |
3 | sodium chloride | natural abundance | 500 mM | |
4 | ZnSO4 | natural abundance | 10 uM | |
5 | DTT | natural abundance | 10 mM | |
6 | NaN3 | natural abundance | 0.01 % | |
7 | benzamidine | natural abundance | 10 mM | |
8 | D2O | natural abundance | 10 % | |
9 | 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
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | sf1141 | [U-13C; U-15N] | 0.5 mM | |
2 | TRIS | natural abundance | 10 mM | |
3 | sodium chloride | natural abundance | 500 mM | |
4 | ZnSO4 | natural abundance | 10 uM | |
5 | DTT | natural abundance | 10 mM | |
6 | NaN3 | natural abundance | 0.01 % | |
7 | benzamidine | natural abundance | 10 mM | |
8 | D2O | natural abundance | 10 % | |
9 | H2O | natural abundance | 90 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | sf1141 | [U-13C; U-15N] | 0.5 mM | |
2 | TRIS | natural abundance | 10 mM | |
3 | sodium chloride | natural abundance | 500 mM | |
4 | ZnSO4 | natural abundance | 10 uM | |
5 | DTT | natural abundance | 10 mM | |
6 | NaN3 | natural abundance | 0.01 % | |
7 | benzamidine | natural abundance | 10 mM | |
8 | D2O | natural abundance | 10 % | |
9 | H2O | natural abundance | 90 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | sf1141 | [U-13C; U-15N] | 0.5 mM | |
2 | TRIS | natural abundance | 10 mM | |
3 | sodium chloride | natural abundance | 500 mM | |
4 | ZnSO4 | natural abundance | 10 uM | |
5 | DTT | natural abundance | 10 mM | |
6 | NaN3 | natural abundance | 0.01 % | |
7 | benzamidine | natural abundance | 10 mM | |
8 | D2O | natural abundance | 10 % | |
9 | H2O | natural abundance | 90 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | sf1141 | [U-13C; U-15N] | 0.5 mM | |
2 | TRIS | natural abundance | 10 mM | |
3 | sodium chloride | natural abundance | 500 mM | |
4 | ZnSO4 | natural abundance | 10 uM | |
5 | DTT | natural abundance | 10 mM | |
6 | NaN3 | natural abundance | 0.01 % | |
7 | benzamidine | natural abundance | 10 mM | |
8 | D2O | natural abundance | 10 % | |
9 | H2O | natural abundance | 90 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | sf1141 | [U-13C; U-15N] | 0.5 mM | |
2 | TRIS | natural abundance | 10 mM | |
3 | sodium chloride | natural abundance | 500 mM | |
4 | ZnSO4 | natural abundance | 10 uM | |
5 | DTT | natural abundance | 10 mM | |
6 | NaN3 | natural abundance | 0.01 % | |
7 | benzamidine | natural abundance | 10 mM | |
8 | D2O | natural abundance | 10 % | |
9 | H2O | natural abundance | 90 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | sf1141 | [U-13C; U-15N] | 0.5 mM | |
2 | TRIS | natural abundance | 10 mM | |
3 | sodium chloride | natural abundance | 500 mM | |
4 | ZnSO4 | natural abundance | 10 uM | |
5 | DTT | natural abundance | 10 mM | |
6 | NaN3 | natural abundance | 0.01 % | |
7 | benzamidine | natural abundance | 10 mM | |
8 | D2O | natural abundance | 10 % | |
9 | H2O | natural abundance | 90 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | sf1141 | [U-13C; U-15N] | 0.5 mM | |
2 | TRIS | natural abundance | 10 mM | |
3 | sodium chloride | natural abundance | 500 mM | |
4 | ZnSO4 | natural abundance | 10 uM | |
5 | DTT | natural abundance | 10 mM | |
6 | NaN3 | natural abundance | 0.01 % | |
7 | benzamidine | natural abundance | 10 mM | |
8 | D2O | natural abundance | 10 % | |
9 | H2O | natural abundance | 90 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | sf1141 | [U-13C; U-15N] | 0.5 mM | |
2 | TRIS | natural abundance | 10 mM | |
3 | sodium chloride | natural abundance | 500 mM | |
4 | ZnSO4 | natural abundance | 10 uM | |
5 | DTT | natural abundance | 10 mM | |
6 | NaN3 | natural abundance | 0.01 % | |
7 | benzamidine | natural abundance | 10 mM | |
8 | D2O | natural abundance | 10 % | |
9 | H2O | natural abundance | 90 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | sf1141 | [U-13C; U-15N] | 0.5 mM | |
2 | TRIS | natural abundance | 10 mM | |
3 | sodium chloride | natural abundance | 500 mM | |
4 | ZnSO4 | natural abundance | 10 uM | |
5 | DTT | natural abundance | 10 mM | |
6 | NaN3 | natural abundance | 0.01 % | |
7 | benzamidine | natural abundance | 10 mM | |
8 | D2O | natural abundance | 10 % | |
9 | H2O | natural abundance | 90 % |
Bruker Avance - 600 MHz
State anisotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | sf1141 | [U-13C; U-15N] | 0.5 mM | |
2 | TRIS | natural abundance | 10 mM | |
3 | sodium chloride | natural abundance | 500 mM | |
4 | ZnSO4 | natural abundance | 10 uM | |
5 | DTT | natural abundance | 10 mM | |
6 | NaN3 | natural abundance | 0.01 % | |
7 | benzamidine | natural abundance | 10 mM | |
8 | D2O | natural abundance | 10 % | |
9 | H2O | natural abundance | 90 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints, RDC restraints | combined_16997_2kz4.nef |
Input source #2: Coordindates | 2kz4.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 MNIGRLRDRITIQTLKQTRDITGEILETWEDGHTLWASVNMVSSKEAISSGAELAIGTVRIWIRYRKDINATSRIKVSTGPLAGRVLNIIGQPLPDAART |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MNIGRLRDRITIQTLKQTRDITGEILETWEDGHTLWASVNMVSSKEAISSGAELAIGTVRIWIRYRKDINATSRIKVSTGPLAGRVLNIIGQPLPDAART -------110-- RLEILCREGAEK |||||||||||| RLEILCREGAEK
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 112 | 0 | 0 | 100.0 |
Content subtype: combined_16997_2kz4.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MNIGRLRDRITIQTLKQTRDITGEILETWEDGHTLWASVNMVSSKEAISSGAELAIGTVRIWIRYRKDINATSRIKVSTGPLAGRVLNIIGQPLPDAART |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MNIGRLRDRITIQTLKQTRDITGEILETWEDGHTLWASVNMVSSKEAISSGAELAIGTVRIWIRYRKDINATSRIKVSTGPLAGRVLNIIGQPLPDAART -------110-- RLEILCREGAEK |||||||||||| RLEILCREGAEK
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 672 | 648 | 96.4 |
13C chemical shifts | 500 | 484 | 96.8 |
15N chemical shifts | 131 | 115 | 87.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 230 | 225 | 97.8 |
13C chemical shifts | 224 | 214 | 95.5 |
15N chemical shifts | 109 | 104 | 95.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 442 | 423 | 95.7 |
13C chemical shifts | 276 | 270 | 97.8 |
15N chemical shifts | 22 | 11 | 50.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 79 | 79 | 100.0 |
13C chemical shifts | 79 | 79 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 24 | 22 | 91.7 |
13C chemical shifts | 21 | 19 | 90.5 |
15N chemical shifts | 3 | 3 | 100.0 |
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MNIGRLRDRITIQTLKQTRDITGEILETWEDGHTLWASVNMVSSKEAISSGAELAIGTVRIWIRYRKDINATSRIKVSTGPLAGRVLNIIGQPLPDAART |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MNIGRLRDRITIQTLKQTRDITGEILETWEDGHTLWASVNMVSSKEAISSGAELAIGTVRIWIRYRKDINATSRIKVSTGPLAGRVLNIIGQPLPDAART -------110-- RLEILCREGAEK |||||||||||| RLEILCREGAEK
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MNIGRLRDRITIQTLKQTRDITGEILETWEDGHTLWASVNMVSSKEAISSGAELAIGTVRIWIRYRKDINATSRIKVSTGPLAGRVLNIIGQPLPDAART ||||||||||||||||||||||||||||||||||||||||| |||||||||| ||||||| ||||||||||||||| ........RITIQTLKQTRDITGEILETWEDGHTLWASVNMVSSKEAIS........TVRIWIRYRK.....SRIKVST......VLNIIGQPLPDAART --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110-- RLEILCREGAEK ||||||||| RLEILCREG ---------
RDC restraints