NMR Structure of sweeter mutant (D40K) of sweet protein Brazzein
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 81.6 % (537 of 658) | 92.0 % (323 of 351) | 63.8 % (157 of 246) | 93.4 % (57 of 61) |
Backbone | 80.1 % (258 of 322) | 96.3 % (104 of 108) | 64.6 % (104 of 161) | 94.3 % (50 of 53) |
Sidechain | 84.8 % (330 of 389) | 90.1 % (219 of 243) | 75.4 % (104 of 138) | 87.5 % (7 of 8) |
Aromatic | 45.2 % (28 of 62) | 90.3 % (28 of 31) | 0.0 % (0 of 31) | |
Methyl | 100.0 % (28 of 28) | 100.0 % (14 of 14) | 100.0 % (14 of 14) |
1. entity
QDKCKKVYEN YPVSKCQLAN QCNYDCKLDK HARSGECFYK EKRNLQCICD YCEYSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 5.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | D40K | [U-100% 13C; U-100% 15N] | 1.5 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
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 |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 5.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | D40K | [U-100% 13C; U-100% 15N] | 1.5 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 5.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | D40K | [U-100% 13C; U-100% 15N] | 1.5 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 5.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | D40K | [U-100% 13C; U-100% 15N] | 1.5 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 5.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | D40K | [U-100% 13C; U-100% 15N] | 1.5 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 5.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | D40K | [U-100% 13C; U-100% 15N] | 1.5 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 5.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | D40K | [U-100% 13C; U-100% 15N] | 1.5 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 5.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | D40K | [U-100% 13C; U-100% 15N] | 1.5 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 5.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | D40K | [U-100% 13C; U-100% 15N] | 1.5 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 5.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | D40K | [U-100% 13C; U-100% 15N] | 1.5 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 5.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | D40K | [U-100% 13C; U-100% 15N] | 1.5 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_25753_2n66.nef |
Input source #2: Coordindates | 2n66.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:52:CYS:SG | oxidized, CA 56.772, CB 41.6 ppm | oxidized, CA 54.8, CB 44.0 ppm | 2.005 |
A:16:CYS:SG | A:37:CYS:SG | oxidized, CA 57.8, CB 40.254 ppm | oxidized, CA 56.2, CB 45.7 ppm | 2.067 |
A:22:CYS:SG | A:47:CYS:SG | oxidized, CA 58.1, CB 38.5 ppm | oxidized, CA 54.7, CB 38.0 ppm | 1.959 |
A:26:CYS:SG | A:49:CYS:SG | oxidized, CA 60.2, CB 36.6 ppm | oxidized, CA 51.387, CB 35.547 ppm | 1.982 |
Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)
NoneNon-standard residues
NoneSequence alignments
--------10--------20--------30--------40--------50---- QDKCKKVYENYPVSKCQLANQCNYDCKLDKHARSGECFYKEKRNLQCICDYCEY |||||||||||||||||||||||||||||||||||||||||||||||||||||| QDKCKKVYENYPVSKCQLANQCNYDCKLDKHARSGECFYKEKRNLQCICDYCEY
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 54 | 0 | 0 | 100.0 |
Content subtype: combined_25753_2n66.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50---- QDKCKKVYENYPVSKCQLANQCNYDCKLDKHARSGECFYKEKRNLQCICDYCEY |||||||||||||||||||||||||||||||||||||||||||||||||||| ..KCKKVYENYPVSKCQLANQCNYDCKLDKHARSGECFYKEKRNLQCICDYCEY
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 351 | 321 | 91.5 |
13C chemical shifts | 246 | 156 | 63.4 |
15N chemical shifts | 63 | 57 | 90.5 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 108 | 104 | 96.3 |
13C chemical shifts | 108 | 52 | 48.1 |
15N chemical shifts | 53 | 50 | 94.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 243 | 217 | 89.3 |
13C chemical shifts | 138 | 104 | 75.4 |
15N chemical shifts | 10 | 7 | 70.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 14 | 14 | 100.0 |
13C chemical shifts | 14 | 14 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 31 | 26 | 83.9 |
13C chemical shifts | 31 | 0 | 0.0 |
Covalent bonds
Distance restraints
--------10--------20--------30--------40--------50---- QDKCKKVYENYPVSKCQLANQCNYDCKLDKHARSGECFYKEKRNLQCICDYCEY |||||||||||||||||||||||||||||||||||||||||||||||||||| ..KCKKVYENYPVSKCQLANQCNYDCKLDKHARSGECFYKEKRNLQCICDYCEY
Dihedral angle restraints
--------10--------20--------30--------40--------50---- QDKCKKVYENYPVSKCQLANQCNYDCKLDKHARSGECFYKEKRNLQCICDYCEY ||||||||||||| |||||||||||||||||||||||||||||||||| ...CKKVYENYPVSKC.LANQCNYDCKLDKHARSGECFYKEKRNLQCICDY --------10--------20--------30--------40--------50-