Solution NMR structure of PefI protein from Salmonella typhimurium. Northeast Structural Genomics target StR82.
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 88.0 % (785 of 892) | 86.1 % (397 of 461) | 89.7 % (313 of 349) | 91.5 % (75 of 82) |
Backbone | 90.2 % (413 of 458) | 88.6 % (140 of 158) | 91.1 % (205 of 225) | 90.7 % (68 of 75) |
Sidechain | 86.3 % (436 of 505) | 84.8 % (257 of 303) | 88.2 % (172 of 195) | 100.0 % (7 of 7) |
Aromatic | 53.6 % (30 of 56) | 53.6 % (15 of 28) | 51.9 % (14 of 27) | 100.0 % (1 of 1) |
Methyl | 100.0 % (102 of 102) | 100.0 % (51 of 51) | 100.0 % (51 of 51) |
1. Str82
MSESIVTKII SIVQERQNMD DGAPVKTRDI ADAAGLSIYQ VRLYLEQLHD VGVLEKVNAG KGVPGLWRLL EHHHHHHSolvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 5.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Str82 | [U-100% 13C; U-100% 15N] | 0.72 mM | |
2 | ammonium acetate | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 450 mM | |
4 | DTT | natural abundance | 10 mM | |
5 | calcium chloride | natural abundance | 5 mM | |
6 | sodium azide | natural abundance | 0.02 % | |
7 | H2O | 95 % | ||
8 | D2O | 5 % |
Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 5.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
9 | Str82 | [U-5% 13C; U-100% 15N] | 0.46 mM | |
10 | ammonium acetate | natural abundance | 20 mM | |
11 | sodium chloride | natural abundance | 450 mM | |
12 | DTT | natural abundance | 10 mM | |
13 | calcium chloride | natural abundance | 5 mM | |
14 | sodium azide | natural abundance | 0.02 % | |
15 | H2O | 95 % | ||
16 | D2O | 5 % |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | null | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | null | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | null | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | null | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | null | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | null | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | null | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | null | indirect | 0.1013291 |
Bruker Avance - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 5.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Str82 | [U-100% 13C; U-100% 15N] | 0.72 mM | |
2 | ammonium acetate | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 450 mM | |
4 | DTT | natural abundance | 10 mM | |
5 | calcium chloride | natural abundance | 5 mM | |
6 | sodium azide | natural abundance | 0.02 % | |
7 | H2O | 95 % | ||
8 | D2O | 5 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 5.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Str82 | [U-100% 13C; U-100% 15N] | 0.72 mM | |
2 | ammonium acetate | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 450 mM | |
4 | DTT | natural abundance | 10 mM | |
5 | calcium chloride | natural abundance | 5 mM | |
6 | sodium azide | natural abundance | 0.02 % | |
7 | H2O | 95 % | ||
8 | D2O | 5 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 5.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Str82 | [U-100% 13C; U-100% 15N] | 0.72 mM | |
2 | ammonium acetate | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 450 mM | |
4 | DTT | natural abundance | 10 mM | |
5 | calcium chloride | natural abundance | 5 mM | |
6 | sodium azide | natural abundance | 0.02 % | |
7 | H2O | 95 % | ||
8 | D2O | 5 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 5.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Str82 | [U-100% 13C; U-100% 15N] | 0.72 mM | |
2 | ammonium acetate | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 450 mM | |
4 | DTT | natural abundance | 10 mM | |
5 | calcium chloride | natural abundance | 5 mM | |
6 | sodium azide | natural abundance | 0.02 % | |
7 | H2O | 95 % | ||
8 | D2O | 5 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 5.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Str82 | [U-100% 13C; U-100% 15N] | 0.72 mM | |
2 | ammonium acetate | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 450 mM | |
4 | DTT | natural abundance | 10 mM | |
5 | calcium chloride | natural abundance | 5 mM | |
6 | sodium azide | natural abundance | 0.02 % | |
7 | H2O | 95 % | ||
8 | D2O | 5 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 5.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Str82 | [U-100% 13C; U-100% 15N] | 0.72 mM | |
2 | ammonium acetate | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 450 mM | |
4 | DTT | natural abundance | 10 mM | |
5 | calcium chloride | natural abundance | 5 mM | |
6 | sodium azide | natural abundance | 0.02 % | |
7 | H2O | 95 % | ||
8 | D2O | 5 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 5.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Str82 | [U-100% 13C; U-100% 15N] | 0.72 mM | |
2 | ammonium acetate | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 450 mM | |
4 | DTT | natural abundance | 10 mM | |
5 | calcium chloride | natural abundance | 5 mM | |
6 | sodium azide | natural abundance | 0.02 % | |
7 | H2O | 95 % | ||
8 | D2O | 5 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 5.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Str82 | [U-100% 13C; U-100% 15N] | 0.72 mM | |
2 | ammonium acetate | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 450 mM | |
4 | DTT | natural abundance | 10 mM | |
5 | calcium chloride | natural abundance | 5 mM | |
6 | sodium azide | natural abundance | 0.02 % | |
7 | H2O | 95 % | ||
8 | D2O | 5 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 5.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Str82 | [U-100% 13C; U-100% 15N] | 0.72 mM | |
2 | ammonium acetate | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 450 mM | |
4 | DTT | natural abundance | 10 mM | |
5 | calcium chloride | natural abundance | 5 mM | |
6 | sodium azide | natural abundance | 0.02 % | |
7 | H2O | 95 % | ||
8 | D2O | 5 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 5.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Str82 | [U-100% 13C; U-100% 15N] | 0.72 mM | |
2 | ammonium acetate | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 450 mM | |
4 | DTT | natural abundance | 10 mM | |
5 | calcium chloride | natural abundance | 5 mM | |
6 | sodium azide | natural abundance | 0.02 % | |
7 | H2O | 95 % | ||
8 | D2O | 5 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 5.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Str82 | [U-100% 13C; U-100% 15N] | 0.72 mM | |
2 | ammonium acetate | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 450 mM | |
4 | DTT | natural abundance | 10 mM | |
5 | calcium chloride | natural abundance | 5 mM | |
6 | sodium azide | natural abundance | 0.02 % | |
7 | H2O | 95 % | ||
8 | D2O | 5 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 5.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Str82 | [U-100% 13C; U-100% 15N] | 0.72 mM | |
2 | ammonium acetate | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 450 mM | |
4 | DTT | natural abundance | 10 mM | |
5 | calcium chloride | natural abundance | 5 mM | |
6 | sodium azide | natural abundance | 0.02 % | |
7 | H2O | 95 % | ||
8 | D2O | 5 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 5.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Str82 | [U-100% 13C; U-100% 15N] | 0.72 mM | |
2 | ammonium acetate | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 450 mM | |
4 | DTT | natural abundance | 10 mM | |
5 | calcium chloride | natural abundance | 5 mM | |
6 | sodium azide | natural abundance | 0.02 % | |
7 | H2O | 95 % | ||
8 | D2O | 5 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 5.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
9 | Str82 | [U-5% 13C; U-100% 15N] | 0.46 mM | |
10 | ammonium acetate | natural abundance | 20 mM | |
11 | sodium chloride | natural abundance | 450 mM | |
12 | DTT | natural abundance | 10 mM | |
13 | calcium chloride | natural abundance | 5 mM | |
14 | sodium azide | natural abundance | 0.02 % | |
15 | H2O | 95 % | ||
16 | D2O | 5 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_15386_2jt1.nef |
Input source #2: Coordindates | 2jt1.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------- MSESIVTKIISIVQERQNMDDGAPVKTRDIADAAGLSIYQVRLYLEQLHDVGVLEKVNAGKGVPGLWRLLEHHHHHH ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MSESIVTKIISIVQERQNMDDGAPVKTRDIADAAGLSIYQVRLYLEQLHDVGVLEKVNAGKGVPGLWRLLEHHHHHH
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 77 | 0 | 0 | 100.0 |
Content subtype: combined_15386_2jt1.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70------- MSESIVTKIISIVQERQNMDDGAPVKTRDIADAAGLSIYQVRLYLEQLHDVGVLEKVNAGKGVPGLWRLLEHHHHHH |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .SESIVTKIISIVQERQNMDDGAPVKTRDIADAAGLSIYQVRLYLEQLHDVGVLEKVNAGKGVPGLWRLLE --------10--------20--------30--------40--------50--------60--------70-
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
14 | GLN | CD | 179.843 |
17 | GLN | CD | 179.841 |
18 | ASN | CG | 176.518 |
40 | GLN | CD | 179.405 |
47 | GLN | CD | 179.805 |
58 | ASN | CG | 177.088 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 461 | 412 | 89.4 |
13C chemical shifts | 349 | 311 | 89.1 |
15N chemical shifts | 86 | 75 | 87.2 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 158 | 142 | 89.9 |
13C chemical shifts | 154 | 139 | 90.3 |
15N chemical shifts | 75 | 66 | 88.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 303 | 270 | 89.1 |
13C chemical shifts | 195 | 172 | 88.2 |
15N chemical shifts | 11 | 9 | 81.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 53 | 51 | 96.2 |
13C chemical shifts | 53 | 51 | 96.2 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 28 | 15 | 53.6 |
13C chemical shifts | 27 | 14 | 51.9 |
15N chemical shifts | 1 | 1 | 100.0 |
Distance restraints
--------10--------20--------30--------40--------50--------60--------70------- MSESIVTKIISIVQERQNMDDGAPVKTRDIADAAGLSIYQVRLYLEQLHDVGVLEKVNAGKGVPGLWRLLEHHHHHH ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ..ESIVTKIISIVQERQNMDDGAPVKTRDIADAAGLSIYQVRLYLEQLHDVGVLEKVNAGKGVPGLWRLLE --------10--------20--------30--------40--------50--------60--------70-
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70------- MSESIVTKIISIVQERQNMDDGAPVKTRDIADAAGLSIYQVRLYLEQLHDVGVLEKVNAGKGVPGLWRLLEHHHHHH ||||||||||||||||| |||||||||||| ||||||||||||||||||||| |||||| ...SIVTKIISIVQERQNMD...PVKTRDIADAAG.SIYQVRLYLEQLHDVGVLEKV.......GLWRLL --------10--------20--------30--------40--------50--------60--------70