nigellin-1.1
ID | Type | Value order | Atom ID 1 | Atom ID 2 |
---|---|---|---|---|
1 | disulfide | sing | 1:CYS6:SG | 1:CYS34:SG |
2 | disulfide | sing | 1:CYS10:SG | 1:CYS30:SG |
3 | disulfide | sing | 1:CYS14:SG | 1:CYS26:SG |
Polymer type: polypeptide(L)
Total | 1H | 13C | |
---|---|---|---|
All | 84.7 % (311 of 367) | 97.1 % (204 of 210) | 68.2 % (107 of 157) |
Backbone | 78.2 % (147 of 188) | 96.1 % (73 of 76) | 66.1 % (74 of 112) |
Sidechain | 93.0 % (200 of 215) | 97.8 % (131 of 134) | 85.2 % (69 of 81) |
Aromatic | 50.0 % (12 of 24) | 100.0 % (12 of 12) | 0.0 % (0 of 12) |
Methyl | 100.0 % (32 of 32) | 100.0 % (16 of 16) | 100.0 % (16 of 16) |
1. nigellin-1.1
DRYQDCLSEC NSRCTYIPDY AGMRACIGLC APACLTSRSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 3.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | nigellin-1.1 | natural abundance | 1 mM | |
2 | sodium chloride | natural abundance | 50 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | natural abundance | 10 % |
Solvent system 100% D2O, Pressure 1 atm, Temperature 303 K, pH 3.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
5 | nigellin-1.1 | natural abundance | 1 mM | |
6 | sodium chloride | natural abundance | 50 mM | |
7 | D2O | natural abundance | 100 % |
Varian Uniform NMR System 700 - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 3.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | nigellin-1.1 | natural abundance | 1 mM | |
2 | sodium chloride | natural abundance | 50 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | natural abundance | 10 % |
Varian Uniform NMR System 700 - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 296 K, pH 3.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | nigellin-1.1 | natural abundance | 1 mM | |
2 | sodium chloride | natural abundance | 50 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | natural abundance | 10 % |
Varian Uniform NMR System 700 - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 3.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | nigellin-1.1 | natural abundance | 1 mM | |
2 | sodium chloride | natural abundance | 50 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | natural abundance | 10 % |
Varian Uniform NMR System 700 - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 3.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | nigellin-1.1 | natural abundance | 1 mM | |
2 | sodium chloride | natural abundance | 50 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | natural abundance | 10 % |
Varian Uniform NMR System 700 - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 3.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | nigellin-1.1 | natural abundance | 1 mM | |
2 | sodium chloride | natural abundance | 50 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | natural abundance | 10 % |
Varian Uniform NMR System 700 - 700 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 303 K, pH 3.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
5 | nigellin-1.1 | natural abundance | 1 mM | |
6 | sodium chloride | natural abundance | 50 mM | |
7 | D2O | natural abundance | 100 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_25959_2nb2.nef |
Input source #2: Coordindates | 2nb2.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:6:CYS:SG | A:34:CYS:SG | oxidized, CA 60.303, CB 37.02 ppm | oxidized, CB 39.519 ppm | 1.99 |
A:10:CYS:SG | A:30:CYS:SG | oxidized, CA 59.671, CB 38.421 ppm | oxidized, CA 57.852, CB 38.468 ppm | 1.943 |
A:14:CYS:SG | A:26:CYS:SG | oxidized, CB 37.752 ppm | oxidized, CA 60.16, CB 35.207 ppm | 1.991 |
Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)
NoneNon-standard residues
NoneSequence alignments
--------10--------20--------30-------- DRYQDCLSECNSRCTYIPDYAGMRACIGLCAPACLTSR |||||||||||||||||||||||||||||||||||||| DRYQDCLSECNSRCTYIPDYAGMRACIGLCAPACLTSR
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 38 | 0 | 0 | 100.0 |
Content subtype: combined_25959_2nb2.nef
Assigned chemical shifts
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 210 | 209 | 99.5 |
13C chemical shifts | 157 | 104 | 66.2 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 76 | 75 | 98.7 |
13C chemical shifts | 76 | 35 | 46.1 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 134 | 134 | 100.0 |
13C chemical shifts | 81 | 69 | 85.2 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 17 | 17 | 100.0 |
13C chemical shifts | 17 | 17 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 12 | 12 | 100.0 |
13C chemical shifts | 12 | 0 | 0.0 |
Covalent bonds
Distance restraints
--------10--------20--------30-------- DRYQDCLSECNSRCTYIPDYAGMRACIGLCAPACLTSR |||||||||||||||||||||||||||||||||||||| DRYQDCLSECNSRCTYIPDYAGMRACIGLCAPACLTSR
--------10--------20--------30-------- DRYQDCLSECNSRCTYIPDYAGMRACIGLCAPACLTSR ||||||||||||||| | |||||||||||||||||||| DRYQDCLSECNSRCT.I.DYAGMRACIGLCAPACLTSR
Dihedral angle restraints