Solution NMR Structure of Engineered Cystine Knot Protein 2.5D
ID | Type | Value order | Atom ID 1 | Atom ID 2 |
---|---|---|---|---|
1 | disulfide | sing | 1:CYS2:SG | 1:CYS24:SG |
2 | disulfide | sing | 1:CYS14:SG | 1:CYS26:SG |
3 | disulfide | sing | 1:CYS20:SG | 1:CYS32:SG |
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 97.8 % (307 of 314) | 98.8 % (160 of 162) | 96.6 % (114 of 118) | 97.1 % (33 of 34) |
Backbone | 96.9 % (186 of 192) | 98.6 % (69 of 70) | 95.7 % (88 of 92) | 96.7 % (29 of 30) |
Sidechain | 99.3 % (147 of 148) | 98.9 % (91 of 92) | 100.0 % (52 of 52) | 100.0 % (4 of 4) |
Aromatic | 100.0 % (22 of 22) | 100.0 % (11 of 11) | 100.0 % (10 of 10) | 100.0 % (1 of 1) |
Methyl | 100.0 % (14 of 14) | 100.0 % (7 of 7) | 100.0 % (7 of 7) |
1. entity
GCPQGRGDWA PTSCSQDSDC LAGCVCGPNG FCGSolvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 288 K, pH 6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | 2.5D | [U-13C; U-15N] | 300 uM | |
2 | sodium phosphate | natural abundance | 50 mM |
Varian VNMRS - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 288 K, pH 6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | 2.5D | [U-13C; U-15N] | 300 uM | |
2 | sodium phosphate | natural abundance | 50 mM |
Varian VNMRS - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 288 K, pH 6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | 2.5D | [U-13C; U-15N] | 300 uM | |
2 | sodium phosphate | natural abundance | 50 mM |
Varian VNMRS - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 288 K, pH 6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | 2.5D | [U-13C; U-15N] | 300 uM | |
2 | sodium phosphate | natural abundance | 50 mM |
Varian VNMRS - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 288 K, pH 6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | 2.5D | [U-13C; U-15N] | 300 uM | |
2 | sodium phosphate | natural abundance | 50 mM |
Varian VNMRS - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 288 K, pH 6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | 2.5D | [U-13C; U-15N] | 300 uM | |
2 | sodium phosphate | natural abundance | 50 mM |
Varian VNMRS - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 288 K, pH 6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | 2.5D | [U-13C; U-15N] | 300 uM | |
2 | sodium phosphate | natural abundance | 50 mM |
Varian VNMRS - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 288 K, pH 6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | 2.5D | [U-13C; U-15N] | 300 uM | |
2 | sodium phosphate | natural abundance | 50 mM |
Varian VNMRS - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 288 K, pH 6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | 2.5D | [U-13C; U-15N] | 300 uM | |
2 | sodium phosphate | natural abundance | 50 mM |
Varian VNMRS - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 288 K, pH 6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | 2.5D | [U-13C; U-15N] | 300 uM | |
2 | sodium phosphate | natural abundance | 50 mM |
Varian VNS - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 288 K, pH 6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | 2.5D | [U-13C; U-15N] | 300 uM | |
2 | sodium phosphate | natural abundance | 50 mM |
Varian VNMRS - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 288 K, pH 6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | 2.5D | [U-13C; U-15N] | 300 uM | |
2 | sodium phosphate | natural abundance | 50 mM |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints | combined_19205_2m7t.nef |
Input source #2: Coordindates | 2m7t.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:2:CYS:SG | A:24:CYS:SG | oxidized, CA 53.145, CB 41.921 ppm | oxidized, CA 54.902, CB 46.168 ppm | 2.017 |
A:14:CYS:SG | A:26:CYS:SG | oxidized, CA 53.806, CB 47.605 ppm | oxidized, CA 55.199, CB 38.26 ppm | 2.029 |
A:20:CYS:SG | A:32:CYS:SG | oxidized, CA 51.981, CB 39.974 ppm | oxidized, CA 55.43, CB 42.087 ppm | 2.022 |
Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)
NoneNon-standard residues
NoneSequence alignments
--------10--------20--------30--- GCPQGRGDWAPTSCSQDSDCLAGCVCGPNGFCG ||||||||||||||||||||||||||||||||| GCPQGRGDWAPTSCSQDSDCLAGCVCGPNGFCG
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 33 | 0 | 0 | 100.0 |
Content subtype: combined_19205_2m7t.nef
Assigned chemical shifts
--------10--------20--------30--- GCPQGRGDWAPTSCSQDSDCLAGCVCGPNGFCG ||||||||||||||||||||||||||||||||| GCPQGRGDWAPTSCSQDSDCLAGCVCGPNGFCG
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 162 | 160 | 98.8 |
13C chemical shifts | 118 | 114 | 96.6 |
15N chemical shifts | 35 | 33 | 94.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 70 | 69 | 98.6 |
13C chemical shifts | 66 | 62 | 93.9 |
15N chemical shifts | 30 | 29 | 96.7 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 92 | 91 | 98.9 |
13C chemical shifts | 52 | 52 | 100.0 |
15N chemical shifts | 5 | 4 | 80.0 |
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 | 11 | 11 | 100.0 |
13C chemical shifts | 10 | 10 | 100.0 |
15N chemical shifts | 1 | 1 | 100.0 |
Covalent bonds
Distance restraints
--------10--------20--------30--- GCPQGRGDWAPTSCSQDSDCLAGCVCGPNGFCG |||||||||||||||||||||||||||||||| .CPQGRGDWAPTSCSQDSDCLAGCVCGPNGFCG