Resonance assignments and NMR structure determination of tarantula toxin- W7A mutant of mu-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 | 95.6 % (412 of 431) | 97.8 % (224 of 229) | 92.7 % (152 of 164) | 94.7 % (36 of 38) |
Backbone | 94.3 % (200 of 212) | 97.2 % (69 of 71) | 91.6 % (98 of 107) | 97.1 % (33 of 34) |
Sidechain | 96.9 % (246 of 254) | 98.1 % (155 of 158) | 95.7 % (88 of 92) | 75.0 % (3 of 4) |
Aromatic | 100.0 % (50 of 50) | 100.0 % (25 of 25) | 100.0 % (23 of 23) | 100.0 % (2 of 2) |
Methyl | 100.0 % (14 of 14) | 100.0 % (7 of 7) | 100.0 % (7 of 7) |
1. entity 1
SEDCLGAFSR 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] W7A-mu-TRTX-Pre1a, 10 mM sodium phosphate, 5 % D2O, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | D2O | natural abundance | 5 % | |
2 | W7A-mu-TRTX-Pre1a | [U-99% 13C; U-99% 15N] | 300 uM | |
3 | sodium phosphate | natural abundance | 10 mM |
Bruker AvanceII - 900 MHz nmr900
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] W7A-mu-TRTX-Pre1a, 10 mM sodium phosphate, 5 % D2O, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | D2O | natural abundance | 5 % | |
2 | W7A-mu-TRTX-Pre1a | [U-99% 13C; U-99% 15N] | 300 uM | |
3 | sodium phosphate | natural abundance | 10 mM |
Bruker AvanceII - 900 MHz nmr900
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] W7A-mu-TRTX-Pre1a, 10 mM sodium phosphate, 5 % D2O, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | D2O | natural abundance | 5 % | |
2 | W7A-mu-TRTX-Pre1a | [U-99% 13C; U-99% 15N] | 300 uM | |
3 | sodium phosphate | natural abundance | 10 mM |
Bruker AvanceII - 900 MHz nmr900
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] W7A-mu-TRTX-Pre1a, 10 mM sodium phosphate, 5 % D2O, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | D2O | natural abundance | 5 % | |
2 | W7A-mu-TRTX-Pre1a | [U-99% 13C; U-99% 15N] | 300 uM | |
3 | sodium phosphate | natural abundance | 10 mM |
Bruker AvanceII - 900 MHz nmr900
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] W7A-mu-TRTX-Pre1a, 10 mM sodium phosphate, 5 % D2O, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | D2O | natural abundance | 5 % | |
2 | W7A-mu-TRTX-Pre1a | [U-99% 13C; U-99% 15N] | 300 uM | |
3 | sodium phosphate | natural abundance | 10 mM |
Bruker AvanceII - 900 MHz nmr900
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] W7A-mu-TRTX-Pre1a, 10 mM sodium phosphate, 5 % D2O, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | D2O | natural abundance | 5 % | |
2 | W7A-mu-TRTX-Pre1a | [U-99% 13C; U-99% 15N] | 300 uM | |
3 | sodium phosphate | natural abundance | 10 mM |
Bruker AvanceII - 900 MHz nmr900
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] W7A-mu-TRTX-Pre1a, 10 mM sodium phosphate, 5 % D2O, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | D2O | natural abundance | 5 % | |
2 | W7A-mu-TRTX-Pre1a | [U-99% 13C; U-99% 15N] | 300 uM | |
3 | sodium phosphate | natural abundance | 10 mM |
Bruker AvanceII - 900 MHz nmr900
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] W7A-mu-TRTX-Pre1a, 10 mM sodium phosphate, 5 % D2O, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | D2O | natural abundance | 5 % | |
2 | W7A-mu-TRTX-Pre1a | [U-99% 13C; U-99% 15N] | 300 uM | |
3 | sodium phosphate | natural abundance | 10 mM |
Bruker AvanceII - 900 MHz nmr900
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] W7A-mu-TRTX-Pre1a, 10 mM sodium phosphate, 5 % D2O, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | D2O | natural abundance | 5 % | |
2 | W7A-mu-TRTX-Pre1a | [U-99% 13C; U-99% 15N] | 300 uM | |
3 | sodium phosphate | natural abundance | 10 mM |
Bruker AvanceII - 900 MHz nmr900
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] W7A-mu-TRTX-Pre1a, 10 mM sodium phosphate, 5 % D2O, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | D2O | natural abundance | 5 % | |
2 | W7A-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_30011_5i2p.nef |
Input source #2: Coordindates | 5i2p.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 54.192, CB 43.523 ppm | oxidized, CA 53.628, CB 38.785 ppm | 1.959 |
A:11:CYS:SG | A:24:CYS:SG | oxidized, CA 53.841, CB 45.401 ppm | oxidized, CA 56.666, CB 38.452 ppm | 2.102 |
A:18:CYS:SG | A:31:CYS:SG | oxidized, CA 57.02, CB 39.292 ppm | oxidized, CA 55.291, CB 38.969 ppm | 2.1 |
Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)
NoneNon-standard residues
NoneSequence alignments
--------10--------20--------30------ SEDCLGAFSRCSPKNDKCCPNYKCSSKDLWCKYKIW |||||||||||||||||||||||||||||||||||| SEDCLGAFSRCSPKNDKCCPNYKCSSKDLWCKYKIW
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_30011_5i2p.nef
Assigned chemical shifts
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 229 | 225 | 98.3 |
13C chemical shifts | 164 | 155 | 94.5 |
15N chemical shifts | 39 | 36 | 92.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 71 | 70 | 98.6 |
13C chemical shifts | 72 | 66 | 91.7 |
15N chemical shifts | 34 | 33 | 97.1 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 158 | 155 | 98.1 |
13C chemical shifts | 92 | 89 | 96.7 |
15N chemical shifts | 5 | 3 | 60.0 |
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 | 25 | 25 | 100.0 |
13C chemical shifts | 23 | 23 | 100.0 |
15N chemical shifts | 2 | 2 | 100.0 |
Covalent bonds
Distance restraints
--------10--------20--------30------ SEDCLGAFSRCSPKNDKCCPNYKCSSKDLWCKYKIW |||||||||||||||||||||||||||||||||||| SEDCLGAFSRCSPKNDKCCPNYKCSSKDLWCKYKIW
Dihedral angle restraints
--------10--------20--------30------ SEDCLGAFSRCSPKNDKCCPNYKCSSKDLWCKYKIW |||||||||||||||||||||||||||||||||||| SEDCLGAFSRCSPKNDKCCPNYKCSSKDLWCKYKIW
--------10--------20--------30------ SEDCLGAFSRCSPKNDKCCPNYKCSSKDLWCKYKIW |||||||||||||||||||||||||||||||||||| SEDCLGAFSRCSPKNDKCCPNYKCSSKDLWCKYKIW