Resonance assignments and NMR structure determination of tarantula toxin, F8A mutant of beta-TRTX-Pre1a
ID | Type | Value order | Atom ID 1 | Atom ID 2 |
---|---|---|---|---|
1 | disulfide | sing | 1:CYS4:SG | 1:CYS19:SG |
2 | disulfide | sing | 1:CYS11:SG | 1:CYS24:SG |
3 | disulfide | sing | 1:CYS18:SG | 1:CYS31:SG |
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 98.6 % (427 of 433) | 99.1 % (228 of 230) | 98.2 % (161 of 164) | 97.4 % (38 of 39) |
Backbone | 97.6 % (207 of 212) | 98.6 % (70 of 71) | 97.2 % (104 of 107) | 97.1 % (33 of 34) |
Sidechain | 99.6 % (255 of 256) | 99.4 % (158 of 159) | 100.0 % (92 of 92) | 100.0 % (5 of 5) |
Aromatic | 100.0 % (52 of 52) | 100.0 % (26 of 26) | 100.0 % (23 of 23) | 100.0 % (3 of 3) |
Methyl | 100.0 % (14 of 14) | 100.0 % (7 of 7) | 100.0 % (7 of 7) |
1. entity 1
SEDCLGWASR CSPKNDKCCP NYKCSSKDLW CKYKIWSolvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6, Details 300 uM [U-99% 13C; U-99% 15N] mu-TRTX-Pre1a, 5 % D2O, 10 mM sodium phosphate, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | D2O | natural abundance | 5 % | |
2 | mu-TRTX-Pre1a | [U-99% 13C; U-99% 15N] | 300 uM | |
3 | sodium phosphate | natural abundance | 10 mM |
Bruker AvanceII - 900 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6, Details 300 uM [U-99% 13C; U-99% 15N] mu-TRTX-Pre1a, 5 % D2O, 10 mM sodium phosphate, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | D2O | natural abundance | 5 % | |
2 | mu-TRTX-Pre1a | [U-99% 13C; U-99% 15N] | 300 uM | |
3 | sodium phosphate | natural abundance | 10 mM |
Bruker AvanceII - 900 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6, Details 300 uM [U-99% 13C; U-99% 15N] mu-TRTX-Pre1a, 5 % D2O, 10 mM sodium phosphate, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | D2O | natural abundance | 5 % | |
2 | mu-TRTX-Pre1a | [U-99% 13C; U-99% 15N] | 300 uM | |
3 | sodium phosphate | natural abundance | 10 mM |
Bruker AvanceII - 900 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6, Details 300 uM [U-99% 13C; U-99% 15N] mu-TRTX-Pre1a, 5 % D2O, 10 mM sodium phosphate, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | D2O | natural abundance | 5 % | |
2 | mu-TRTX-Pre1a | [U-99% 13C; U-99% 15N] | 300 uM | |
3 | sodium phosphate | natural abundance | 10 mM |
Bruker AvanceII - 900 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6, Details 300 uM [U-99% 13C; U-99% 15N] mu-TRTX-Pre1a, 5 % D2O, 10 mM sodium phosphate, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | D2O | natural abundance | 5 % | |
2 | mu-TRTX-Pre1a | [U-99% 13C; U-99% 15N] | 300 uM | |
3 | sodium phosphate | natural abundance | 10 mM |
Bruker AvanceII - 900 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6, Details 300 uM [U-99% 13C; U-99% 15N] mu-TRTX-Pre1a, 5 % D2O, 10 mM sodium phosphate, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | D2O | natural abundance | 5 % | |
2 | mu-TRTX-Pre1a | [U-99% 13C; U-99% 15N] | 300 uM | |
3 | sodium phosphate | natural abundance | 10 mM |
Bruker AvanceII - 900 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6, Details 300 uM [U-99% 13C; U-99% 15N] mu-TRTX-Pre1a, 5 % D2O, 10 mM sodium phosphate, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | D2O | natural abundance | 5 % | |
2 | mu-TRTX-Pre1a | [U-99% 13C; U-99% 15N] | 300 uM | |
3 | sodium phosphate | natural abundance | 10 mM |
Bruker AvanceII - 900 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6, Details 300 uM [U-99% 13C; U-99% 15N] mu-TRTX-Pre1a, 5 % D2O, 10 mM sodium phosphate, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | D2O | natural abundance | 5 % | |
2 | mu-TRTX-Pre1a | [U-99% 13C; U-99% 15N] | 300 uM | |
3 | sodium phosphate | natural abundance | 10 mM |
Bruker AvanceII - 900 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6, Details 300 uM [U-99% 13C; U-99% 15N] mu-TRTX-Pre1a, 5 % D2O, 10 mM sodium phosphate, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | D2O | natural abundance | 5 % | |
2 | mu-TRTX-Pre1a | [U-99% 13C; U-99% 15N] | 300 uM | |
3 | sodium phosphate | natural abundance | 10 mM |
Bruker AvanceII - 900 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6, Details 300 uM [U-99% 13C; U-99% 15N] mu-TRTX-Pre1a, 5 % D2O, 10 mM sodium phosphate, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | D2O | natural abundance | 5 % | |
2 | mu-TRTX-Pre1a | [U-99% 13C; U-99% 15N] | 300 uM | |
3 | sodium phosphate | natural abundance | 10 mM |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_30009_5i1x.nef |
Input source #2: Coordindates | 5i1x.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:4:CYS:SG | A:19:CYS:SG | oxidized, CA 54.173, CB 43.241 ppm | oxidized, CA 54.014, CB 38.504 ppm | 1.96 |
A:11:CYS:SG | A:24:CYS:SG | oxidized, CA 53.798, CB 45.601 ppm | oxidized, CA 56.79, CB 38.456 ppm | 1.97 |
A:18:CYS:SG | A:31:CYS:SG | oxidized, CA 57.006, CB 39.382 ppm | oxidized, CA 55.065, CB 39.11 ppm | 1.958 |
Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)
NoneNon-standard residues
NoneSequence alignments
--------10--------20--------30------ SEDCLGWASRCSPKNDKCCPNYKCSSKDLWCKYKIW |||||||||||||||||||||||||||||||||||| SEDCLGWASRCSPKNDKCCPNYKCSSKDLWCKYKIW
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 36 | 0 | 0 | 100.0 |
Content subtype: combined_30009_5i1x.nef
Assigned chemical shifts
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 230 | 228 | 99.1 |
13C chemical shifts | 164 | 161 | 98.2 |
15N chemical shifts | 40 | 38 | 95.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 71 | 70 | 98.6 |
13C chemical shifts | 72 | 69 | 95.8 |
15N chemical shifts | 34 | 33 | 97.1 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 159 | 158 | 99.4 |
13C chemical shifts | 92 | 92 | 100.0 |
15N chemical shifts | 6 | 5 | 83.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 7 | 7 | 100.0 |
13C chemical shifts | 7 | 7 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 26 | 26 | 100.0 |
13C chemical shifts | 23 | 23 | 100.0 |
15N chemical shifts | 3 | 3 | 100.0 |
Covalent bonds
Distance restraints
--------10--------20--------30------ SEDCLGWASRCSPKNDKCCPNYKCSSKDLWCKYKIW |||||||||||||||||||||||||||||||||||| SEDCLGWASRCSPKNDKCCPNYKCSSKDLWCKYKIW
Dihedral angle restraints
--------10--------20--------30------ SEDCLGWASRCSPKNDKCCPNYKCSSKDLWCKYKIW |||||||||||||||||||||||||||||||||||| SEDCLGWASRCSPKNDKCCPNYKCSSKDLWCKYKIW