Solution Structures of active Ptr ToxB and its Inactive Ortholog
ID | Type | Value order | Atom ID 1 | Atom ID 2 |
---|---|---|---|---|
1 | disulfide | sing | 1:CYS2:SG | 1:CYS43:SG |
2 | disulfide | sing | 1:CYS18:SG | 1:CYS65:SG |
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 88.8 % (603 of 679) | 98.3 % (339 of 345) | 74.1 % (195 of 263) | 97.2 % (69 of 71) |
Backbone | 83.4 % (322 of 386) | 99.3 % (135 of 136) | 66.8 % (125 of 187) | 98.4 % (62 of 63) |
Sidechain | 96.6 % (338 of 350) | 97.6 % (204 of 209) | 95.5 % (127 of 133) | 87.5 % (7 of 8) |
Aromatic | 77.3 % (17 of 22) | 100.0 % (11 of 11) | 54.5 % (6 of 11) | |
Methyl | 98.9 % (87 of 88) | 100.0 % (44 of 44) | 97.7 % (43 of 44) |
1. entity
NCTANILNIN EVVIATGCVP AGGNLIIRVG SDHSYLIRAT VSCGLSLNPS QSFINGESLA SGGRCSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | D2O | natural abundance | 10 % | |
2 | sodium phosphate | natural abundance | 10 mM | |
3 | H2O | natural abundance | 90 % | |
4 | entity | [U-13C; U-15N] | 0.5 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 |
Bruker DRX - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | D2O | natural abundance | 10 % | |
2 | sodium phosphate | natural abundance | 10 mM | |
3 | H2O | natural abundance | 90 % | |
4 | entity | [U-13C; U-15N] | 0.5 mM |
Bruker DRX - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | D2O | natural abundance | 10 % | |
2 | sodium phosphate | natural abundance | 10 mM | |
3 | H2O | natural abundance | 90 % | |
4 | entity | [U-13C; U-15N] | 0.5 mM |
Bruker DRX - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | D2O | natural abundance | 10 % | |
2 | sodium phosphate | natural abundance | 10 mM | |
3 | H2O | natural abundance | 90 % | |
4 | entity | [U-13C; U-15N] | 0.5 mM |
Bruker DRX - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | D2O | natural abundance | 10 % | |
2 | sodium phosphate | natural abundance | 10 mM | |
3 | H2O | natural abundance | 90 % | |
4 | entity | [U-13C; U-15N] | 0.5 mM |
Bruker DRX - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | D2O | natural abundance | 10 % | |
2 | sodium phosphate | natural abundance | 10 mM | |
3 | H2O | natural abundance | 90 % | |
4 | entity | [U-13C; U-15N] | 0.5 mM |
Bruker DRX - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | D2O | natural abundance | 10 % | |
2 | sodium phosphate | natural abundance | 10 mM | |
3 | H2O | natural abundance | 90 % | |
4 | entity | [U-13C; U-15N] | 0.5 mM |
Bruker DRX - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | D2O | natural abundance | 10 % | |
2 | sodium phosphate | natural abundance | 10 mM | |
3 | H2O | natural abundance | 90 % | |
4 | entity | [U-13C; U-15N] | 0.5 mM |
Bruker DRX - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | D2O | natural abundance | 10 % | |
2 | sodium phosphate | natural abundance | 10 mM | |
3 | H2O | natural abundance | 90 % | |
4 | entity | [U-13C; U-15N] | 0.5 mM |
Bruker DRX - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | D2O | natural abundance | 10 % | |
2 | sodium phosphate | natural abundance | 10 mM | |
3 | H2O | natural abundance | 90 % | |
4 | entity | [U-13C; U-15N] | 0.5 mM |
Bruker DRX - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | D2O | natural abundance | 10 % | |
2 | sodium phosphate | natural abundance | 10 mM | |
3 | H2O | natural abundance | 90 % | |
4 | entity | [U-13C; U-15N] | 0.5 mM |
Bruker DRX - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | D2O | natural abundance | 10 % | |
2 | sodium phosphate | natural abundance | 10 mM | |
3 | H2O | natural abundance | 90 % | |
4 | entity | [U-13C; U-15N] | 0.5 mM |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_19841_2mm2.nef |
Input source #2: Coordindates | 2mm2.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
Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)
NoneNon-standard residues
NoneSequence alignments
--------10--------20--------30--------40--------50--------60----- NCTANILNINEVVIATGCVPAGGNLIIRVGSDHSYLIRATVSCGLSLNPSQSFINGESLASGGRC ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| NCTANILNINEVVIATGCVPAGGNLIIRVGSDHSYLIRATVSCGLSLNPSQSFINGESLASGGRC
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 65 | 0 | 0 | 100.0 |
Content subtype: combined_19841_2mm2.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60----- NCTANILNINEVVIATGCVPAGGNLIIRVGSDHSYLIRATVSCGLSLNPSQSFINGESLASGGRC ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| NCTANILNINEVVIATGCVPAGGNLIIRVGSDHSYLIRATVSCGLSLNPSQSFINGESLASGGRC
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 345 | 338 | 98.0 |
13C chemical shifts | 263 | 192 | 73.0 |
15N chemical shifts | 74 | 69 | 93.2 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 136 | 135 | 99.3 |
13C chemical shifts | 130 | 65 | 50.0 |
15N chemical shifts | 63 | 62 | 98.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 209 | 203 | 97.1 |
13C chemical shifts | 133 | 127 | 95.5 |
15N chemical shifts | 11 | 7 | 63.6 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 44 | 44 | 100.0 |
13C chemical shifts | 44 | 43 | 97.7 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 11 | 11 | 100.0 |
13C chemical shifts | 11 | 6 | 54.5 |
Covalent bonds
Distance restraints
--------10--------20--------30--------40--------50--------60----- NCTANILNINEVVIATGCVPAGGNLIIRVGSDHSYLIRATVSCGLSLNPSQSFINGESLASGGRC ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| NCTANILNINEVVIATGCVPAGGNLIIRVGSDHSYLIRATVSCGLSLNPSQSFINGESLASGGRC
--------10--------20--------30--------40--------50--------60----- NCTANILNINEVVIATGCVPAGGNLIIRVGSDHSYLIRATVSCGLSLNPSQSFINGESLASGGRC ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| NCTANILNINEVVIATGCVPAGGNLIIRVGSDHSYLIRATVSCGLSLNPSQSFINGESLASGGRC
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60----- NCTANILNINEVVIATGCVPAGGNLIIRVGSDHSYLIRATVSCGLSLNPSQSFINGESLASGGRC |||||||||||||||||||||||||||| |||||||||| |||||||||||||||||| .CTANILNINEVVIATGCVPAGGNLIIRV...HSYLIRATVS..LSLNPSQSFINGESLASG --------10--------20--------30--------40--------50--------60--