Solution structure of the de novo mini protein gHEEE_02
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 99.4 % (482 of 485) | 99.6 % (258 of 259) | 99.5 % (181 of 182) | 97.7 % (43 of 44) |
Backbone | 98.8 % (243 of 246) | 98.8 % (81 of 82) | 99.2 % (122 of 123) | 97.6 % (40 of 41) |
Sidechain | 100.0 % (280 of 280) | 100.0 % (177 of 177) | 100.0 % (100 of 100) | 100.0 % (3 of 3) |
Aromatic | 100.0 % (22 of 22) | 100.0 % (11 of 11) | 100.0 % (11 of 11) | |
Methyl | 100.0 % (24 of 24) | 100.0 % (12 of 12) | 100.0 % (12 of 12) |
1. De novo mini protein gHEEE 02
SQETRKKCTE MKKKFKNCEV RCDESNHCVE VRCSDTKYTL CSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±0.1) K, pH 6.0 (±0.1), Details 1 mM [U-13C;15N] gHEEE_02, 5 uM DSS, 0.02 % sodium azide, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | DSS | natural abundance | 5 uM | |
2 | d20 | natural abundance | 10 % | |
3 | gHEEE_02 | [U-13C;15N] | 1 mM | |
4 | sodium azide | natural abundance | 0.02 % |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.1013291 |
Varian INOVA - 750 MHz High field NMR facility, Dept. of Chemistry, SUNY Buffalo
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±0.1) K, pH 6.0 (±0.1), Details 1 mM [U-13C;15N] gHEEE_02, 5 uM DSS, 0.02 % sodium azide, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | DSS | natural abundance | 5 uM | |
2 | d20 | natural abundance | 10 % | |
3 | gHEEE_02 | [U-13C;15N] | 1 mM | |
4 | sodium azide | natural abundance | 0.02 % |
Varian INOVA - 750 MHz High field NMR facility, Dept. of Chemistry, SUNY Buffalo
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±0.1) K, pH 6.0 (±0.1), Details 1 mM [U-13C;15N] gHEEE_02, 5 uM DSS, 0.02 % sodium azide, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | DSS | natural abundance | 5 uM | |
2 | d20 | natural abundance | 10 % | |
3 | gHEEE_02 | [U-13C;15N] | 1 mM | |
4 | sodium azide | natural abundance | 0.02 % |
Varian INOVA - 750 MHz High field NMR facility, Dept. of Chemistry, SUNY Buffalo
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±0.1) K, pH 6.0 (±0.1), Details 1 mM [U-13C;15N] gHEEE_02, 5 uM DSS, 0.02 % sodium azide, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | DSS | natural abundance | 5 uM | |
2 | d20 | natural abundance | 10 % | |
3 | gHEEE_02 | [U-13C;15N] | 1 mM | |
4 | sodium azide | natural abundance | 0.02 % |
Varian INOVA - 750 MHz High field NMR facility, Dept. of Chemistry, SUNY Buffalo
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±0.1) K, pH 6.0 (±0.1), Details 1 mM [U-13C;15N] gHEEE_02, 5 uM DSS, 0.02 % sodium azide, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | DSS | natural abundance | 5 uM | |
2 | d20 | natural abundance | 10 % | |
3 | gHEEE_02 | [U-13C;15N] | 1 mM | |
4 | sodium azide | natural abundance | 0.02 % |
Varian INOVA - 750 MHz High field NMR facility, Dept. of Chemistry, SUNY Buffalo
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±0.1) K, pH 6.0 (±0.1), Details 1 mM [U-13C;15N] gHEEE_02, 5 uM DSS, 0.02 % sodium azide, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | DSS | natural abundance | 5 uM | |
2 | d20 | natural abundance | 10 % | |
3 | gHEEE_02 | [U-13C;15N] | 1 mM | |
4 | sodium azide | natural abundance | 0.02 % |
Varian INOVA - 750 MHz High field NMR facility, Dept. of Chemistry, SUNY Buffalo
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±0.1) K, pH 6.0 (±0.1), Details 1 mM [U-13C;15N] gHEEE_02, 5 uM DSS, 0.02 % sodium azide, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | DSS | natural abundance | 5 uM | |
2 | d20 | natural abundance | 10 % | |
3 | gHEEE_02 | [U-13C;15N] | 1 mM | |
4 | sodium azide | natural abundance | 0.02 % |
Varian INOVA - 750 MHz High field NMR facility, Dept. of Chemistry, SUNY Buffalo
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±0.1) K, pH 6.0 (±0.1), Details 1 mM [U-13C;15N] gHEEE_02, 5 uM DSS, 0.02 % sodium azide, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | DSS | natural abundance | 5 uM | |
2 | d20 | natural abundance | 10 % | |
3 | gHEEE_02 | [U-13C;15N] | 1 mM | |
4 | sodium azide | natural abundance | 0.02 % |
Varian INOVA - 750 MHz High field NMR facility, Dept. of Chemistry, SUNY Buffalo
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±0.1) K, pH 6.0 (±0.1), Details 1 mM [U-13C;15N] gHEEE_02, 5 uM DSS, 0.02 % sodium azide, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | DSS | natural abundance | 5 uM | |
2 | d20 | natural abundance | 10 % | |
3 | gHEEE_02 | [U-13C;15N] | 1 mM | |
4 | sodium azide | natural abundance | 0.02 % |
Varian INOVA - 750 MHz High field NMR facility, Dept. of Chemistry, SUNY Buffalo
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±0.1) K, pH 6.0 (±0.1), Details 1 mM [U-13C;15N] gHEEE_02, 5 uM DSS, 0.02 % sodium azide, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | DSS | natural abundance | 5 uM | |
2 | d20 | natural abundance | 10 % | |
3 | gHEEE_02 | [U-13C;15N] | 1 mM | |
4 | sodium azide | natural abundance | 0.02 % |
Varian INOVA - 750 MHz High field NMR facility, Dept. of Chemistry, SUNY Buffalo
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±0.1) K, pH 6.0 (±0.1), Details 1 mM [U-13C;15N] gHEEE_02, 5 uM DSS, 0.02 % sodium azide, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | DSS | natural abundance | 5 uM | |
2 | d20 | natural abundance | 10 % | |
3 | gHEEE_02 | [U-13C;15N] | 1 mM | |
4 | sodium azide | natural abundance | 0.02 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_30312_5w9f.nef |
Input source #2: Coordindates | 5w9f.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:8:CYS:SG | A:22:CYS:SG | oxidized, CA 59.331, CB 39.69 ppm | oxidized, CA 54.621, CB 42.173 ppm | 2.025 |
A:18:CYS:SG | A:33:CYS:SG | oxidized, CA 55.334, CB 48.435 ppm | oxidized, CA 52.964, CB 42.795 ppm | 2.031 |
A:28:CYS:SG | A:41:CYS:SG | oxidized, CA 56.588, CB 47.941 ppm | oxidized, CA 56.569, CB 45.794 ppm | 2.029 |
Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)
NoneNon-standard residues
NoneSequence alignments
--------10--------20--------30--------40- SQETRKKCTEMKKKFKNCEVRCDESNHCVEVRCSDTKYTLC ||||||||||||||||||||||||||||||||||||||||| SQETRKKCTEMKKKFKNCEVRCDESNHCVEVRCSDTKYTLC
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 41 | 0 | 0 | 100.0 |
Content subtype: combined_30312_5w9f.nef
Assigned chemical shifts
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 259 | 258 | 99.6 |
13C chemical shifts | 182 | 181 | 99.5 |
15N chemical shifts | 47 | 46 | 97.9 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 82 | 81 | 98.8 |
13C chemical shifts | 82 | 81 | 98.8 |
15N chemical shifts | 41 | 40 | 97.6 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 177 | 177 | 100.0 |
13C chemical shifts | 100 | 100 | 100.0 |
15N chemical shifts | 6 | 6 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 13 | 13 | 100.0 |
13C chemical shifts | 13 | 13 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 11 | 11 | 100.0 |
13C chemical shifts | 11 | 11 | 100.0 |
Covalent bonds
Distance restraints
--------10--------20--------30--------40- SQETRKKCTEMKKKFKNCEVRCDESNHCVEVRCSDTKYTLC |||||||||||||||||||||||||||||||||||||||| .QETRKKCTEMKKKFKNCEVRCDESNHCVEVRCSDTKYTLC
Dihedral angle restraints
--------10--------20--------30--------40- SQETRKKCTEMKKKFKNCEVRCDESNHCVEVRCSDTKYTLC |||||||||||| ||||| ||||| |||| ..ETRKKCTEMKKK....EVRCD....CVEVR....KYTL --------10--------20--------30--------40