Solution structure of a computational designed dimer based on the engrailed homeodomain structure
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 79.5 % (699 of 879) | 79.4 % (377 of 475) | 79.2 % (262 of 331) | 82.2 % (60 of 73) |
Backbone | 95.1 % (371 of 390) | 95.4 % (125 of 131) | 94.9 % (186 of 196) | 95.2 % (60 of 63) |
Sidechain | 70.2 % (388 of 553) | 73.3 % (252 of 344) | 68.3 % (136 of 199) | 0.0 % (0 of 10) |
Aromatic | 30.2 % (32 of 106) | 43.4 % (23 of 53) | 18.0 % (9 of 50) | 0.0 % (0 of 3) |
Methyl | 90.0 % (36 of 40) | 95.0 % (19 of 20) | 85.0 % (17 of 20) |
1. entity
MEKRPRTEFS EEQKKALDLA FYFDRRLTPE WRRYLSQRLG LNEEQIERWF RRKEQQIGWS HPQFEKSolvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 310 K, pH 4.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 1.9 mg/mL | |
2 | sodium chloride | natural abundance | 100 mM | |
3 | DTT | natural abundance | 10 mM | |
4 | sodium azide | natural abundance | 0.02 % | |
5 | calcium chloride | natural abundance | 5 mM | |
6 | ammonium acetate | natural abundance | 20 mM | |
7 | H2O | natural abundance | 95 % | |
8 | D2O | natural abundance | 5 % |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
1H | DSS | methyl protons | 0.0 ppm | external | direct | 1.0 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
1H | DSS | methyl protons | 0.0 ppm | external | direct | 1.0 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
1H | DSS | methyl protons | 0.0 ppm | external | direct | 1.0 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
1H | DSS | methyl protons | 0.0 ppm | external | direct | 1.0 |
Bruker Avance - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 310 K, pH 4.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 1.9 mg/mL | |
2 | sodium chloride | natural abundance | 100 mM | |
3 | DTT | natural abundance | 10 mM | |
4 | sodium azide | natural abundance | 0.02 % | |
5 | calcium chloride | natural abundance | 5 mM | |
6 | ammonium acetate | natural abundance | 20 mM | |
7 | H2O | natural abundance | 95 % | |
8 | D2O | natural abundance | 5 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 310 K, pH 4.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 1.9 mg/mL | |
2 | sodium chloride | natural abundance | 100 mM | |
3 | DTT | natural abundance | 10 mM | |
4 | sodium azide | natural abundance | 0.02 % | |
5 | calcium chloride | natural abundance | 5 mM | |
6 | ammonium acetate | natural abundance | 20 mM | |
7 | H2O | natural abundance | 95 % | |
8 | D2O | natural abundance | 5 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 310 K, pH 4.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 1.9 mg/mL | |
2 | sodium chloride | natural abundance | 100 mM | |
3 | DTT | natural abundance | 10 mM | |
4 | sodium azide | natural abundance | 0.02 % | |
5 | calcium chloride | natural abundance | 5 mM | |
6 | ammonium acetate | natural abundance | 20 mM | |
7 | H2O | natural abundance | 95 % | |
8 | D2O | natural abundance | 5 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 310 K, pH 4.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 1.9 mg/mL | |
2 | sodium chloride | natural abundance | 100 mM | |
3 | DTT | natural abundance | 10 mM | |
4 | sodium azide | natural abundance | 0.02 % | |
5 | calcium chloride | natural abundance | 5 mM | |
6 | ammonium acetate | natural abundance | 20 mM | |
7 | H2O | natural abundance | 95 % | |
8 | D2O | natural abundance | 5 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 310 K, pH 4.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 1.9 mg/mL | |
2 | sodium chloride | natural abundance | 100 mM | |
3 | DTT | natural abundance | 10 mM | |
4 | sodium azide | natural abundance | 0.02 % | |
5 | calcium chloride | natural abundance | 5 mM | |
6 | ammonium acetate | natural abundance | 20 mM | |
7 | H2O | natural abundance | 95 % | |
8 | D2O | natural abundance | 5 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 310 K, pH 4.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 1.9 mg/mL | |
2 | sodium chloride | natural abundance | 100 mM | |
3 | DTT | natural abundance | 10 mM | |
4 | sodium azide | natural abundance | 0.02 % | |
5 | calcium chloride | natural abundance | 5 mM | |
6 | ammonium acetate | natural abundance | 20 mM | |
7 | H2O | natural abundance | 95 % | |
8 | D2O | natural abundance | 5 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 310 K, pH 4.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 1.9 mg/mL | |
2 | sodium chloride | natural abundance | 100 mM | |
3 | DTT | natural abundance | 10 mM | |
4 | sodium azide | natural abundance | 0.02 % | |
5 | calcium chloride | natural abundance | 5 mM | |
6 | ammonium acetate | natural abundance | 20 mM | |
7 | H2O | natural abundance | 95 % | |
8 | D2O | natural abundance | 5 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 310 K, pH 4.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 1.9 mg/mL | |
2 | sodium chloride | natural abundance | 100 mM | |
3 | DTT | natural abundance | 10 mM | |
4 | sodium azide | natural abundance | 0.02 % | |
5 | calcium chloride | natural abundance | 5 mM | |
6 | ammonium acetate | natural abundance | 20 mM | |
7 | H2O | natural abundance | 95 % | |
8 | D2O | natural abundance | 5 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 310 K, pH 4.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 1.9 mg/mL | |
2 | sodium chloride | natural abundance | 100 mM | |
3 | DTT | natural abundance | 10 mM | |
4 | sodium azide | natural abundance | 0.02 % | |
5 | calcium chloride | natural abundance | 5 mM | |
6 | ammonium acetate | natural abundance | 20 mM | |
7 | H2O | natural abundance | 95 % | |
8 | D2O | natural abundance | 5 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 310 K, pH 4.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 1.9 mg/mL | |
2 | sodium chloride | natural abundance | 100 mM | |
3 | DTT | natural abundance | 10 mM | |
4 | sodium azide | natural abundance | 0.02 % | |
5 | calcium chloride | natural abundance | 5 mM | |
6 | ammonium acetate | natural abundance | 20 mM | |
7 | H2O | natural abundance | 95 % | |
8 | D2O | natural abundance | 5 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 310 K, pH 4.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 1.9 mg/mL | |
2 | sodium chloride | natural abundance | 100 mM | |
3 | DTT | natural abundance | 10 mM | |
4 | sodium azide | natural abundance | 0.02 % | |
5 | calcium chloride | natural abundance | 5 mM | |
6 | ammonium acetate | natural abundance | 20 mM | |
7 | H2O | natural abundance | 95 % | |
8 | D2O | natural abundance | 5 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 310 K, pH 4.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 1.9 mg/mL | |
2 | sodium chloride | natural abundance | 100 mM | |
3 | DTT | natural abundance | 10 mM | |
4 | sodium azide | natural abundance | 0.02 % | |
5 | calcium chloride | natural abundance | 5 mM | |
6 | ammonium acetate | natural abundance | 20 mM | |
7 | H2O | natural abundance | 95 % | |
8 | D2O | natural abundance | 5 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 310 K, pH 4.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 1.9 mg/mL | |
2 | sodium chloride | natural abundance | 100 mM | |
3 | DTT | natural abundance | 10 mM | |
4 | sodium azide | natural abundance | 0.02 % | |
5 | calcium chloride | natural abundance | 5 mM | |
6 | ammonium acetate | natural abundance | 20 mM | |
7 | H2O | natural abundance | 95 % | |
8 | D2O | natural abundance | 5 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 310 K, pH 4.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 1.9 mg/mL | |
2 | sodium chloride | natural abundance | 100 mM | |
3 | DTT | natural abundance | 10 mM | |
4 | sodium azide | natural abundance | 0.02 % | |
5 | calcium chloride | natural abundance | 5 mM | |
6 | ammonium acetate | natural abundance | 20 mM | |
7 | H2O | natural abundance | 95 % | |
8 | D2O | natural abundance | 5 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_19585_2mg4.nef |
Input source #2: Coordindates | 2mg4.cif |
Diamagnetism of the molecular assembly | True (excluding Oxygen atoms) |
Whether the assembly has a disulfide bond | None |
Whether the assembly has a other bond | None |
Whether the assembly contains a cyclic polymer | None |
Overall data processing status | Warning |
Disulfide bonds
NoneOther bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)
NoneNon-standard residues
NoneSequence alignments
--------10--------20--------30--------40--------50--------60------ MEKRPRTEFSEEQKKALDLAFYFDRRLTPEWRRYLSQRLGLNEEQIERWFRRKEQQIGWSHPQFEK |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MEKRPRTEFSEEQKKALDLAFYFDRRLTPEWRRYLSQRLGLNEEQIERWFRRKEQQIGWSHPQFEK
--------10--------20--------30--------40--------50--------60------ MEKRPRTEFSEEQKKALDLAFYFDRRLTPEWRRYLSQRLGLNEEQIERWFRRKEQQIGWSHPQFEK |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MEKRPRTEFSEEQKKALDLAFYFDRRLTPEWRRYLSQRLGLNEEQIERWFRRKEQQIGWSHPQFEK
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 66 | 0 | 0 | 100.0 |
B | B | 66 | 0 | 0 | 100.0 |
Content subtype: combined_19585_2mg4.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60------ MEKRPRTEFSEEQKKALDLAFYFDRRLTPEWRRYLSQRLGLNEEQIERWFRRKEQQIGWSHPQFEK ||||||||||||||||||||| |||||||||||||||||||||||||||||||||||||||||||| MEKRPRTEFSEEQKKALDLAF.FDRRLTPEWRRYLSQRLGLNEEQIERWFRRKEQQIGWSHPQFEK
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
5 | PRO | N | 136.738 |
7 | THR | HG1 | 4.472 |
29 | PRO | N | 135.661 |
36 | SER | HG | 4.673 |
60 | SER | HG | 4.663 |
61 | HIS | HD1 | 7.201 |
62 | PRO | N | 137.018 |
66 | LYS | HZ1 | 7.271 |
66 | LYS | HZ2 | 7.271 |
66 | LYS | HZ3 | 7.271 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 475 | 369 | 77.7 |
13C chemical shifts | 331 | 260 | 78.5 |
15N chemical shifts | 83 | 60 | 72.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 131 | 125 | 95.4 |
13C chemical shifts | 132 | 126 | 95.5 |
15N chemical shifts | 63 | 60 | 95.2 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 344 | 244 | 70.9 |
13C chemical shifts | 199 | 134 | 67.3 |
15N chemical shifts | 20 | 0 | 0.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 21 | 19 | 90.5 |
13C chemical shifts | 21 | 17 | 81.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 53 | 23 | 43.4 |
13C chemical shifts | 50 | 9 | 18.0 |
15N chemical shifts | 3 | 0 | 0.0 |
Distance restraints
--------10--------20--------30--------40--------50--------60------ MEKRPRTEFSEEQKKALDLAFYFDRRLTPEWRRYLSQRLGLNEEQIERWFRRKEQQIGWSHPQFEK ||||||||||||||||||||| |||||||||||||||||||||||||||||||||||||||||||| MEKRPRTEFSEEQKKALDLAF.FDRRLTPEWRRYLSQRLGLNEEQIERWFRRKEQQIGWSHPQFEK
--------10--------20--------30--------40--------50--------60------ MEKRPRTEFSEEQKKALDLAFYFDRRLTPEWRRYLSQRLGLNEEQIERWFRRKEQQIGWSHPQFEK ||||||||||||||||||||| |||||||||||||||||||||||||||||||||||||||||||| MEKRPRTEFSEEQKKALDLAF.FDRRLTPEWRRYLSQRLGLNEEQIERWFRRKEQQIGWSHPQFEK
--------10--------20--------30--------40--------50--------60------ MEKRPRTEFSEEQKKALDLAFYFDRRLTPEWRRYLSQRLGLNEEQIERWFRRKEQQIGWSHPQFEK |||||||||| ||||||||| |||||||||||||| ..........EEQKKALDLA........PEWRRYLSQ.....EEQIERWFRRKEQQ --------10--------20--------30--------40--------50------
--------10--------20--------30--------40--------50--------60------ MEKRPRTEFSEEQKKALDLAFYFDRRLTPEWRRYLSQRLGLNEEQIERWFRRKEQQIGWSHPQFEK |||||||||| ||||||||| |||||||||||||| ..........EEQKKALDLA........PEWRRYLSQ.....EEQIERWFRRKEQQ --------10--------20--------30--------40--------50------
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60------ MEKRPRTEFSEEQKKALDLAFYFDRRLTPEWRRYLSQRLGLNEEQIERWFRRKEQQIGWSHPQFEK ||||||||||||| |||||||||||||||||||||||||||||||||| ........FSEEQKKALDLAF...RRLTPEWRRYLSQRLGLNEEQIERWFRRKEQQIG --------10--------20--------30--------40--------50--------
--------10--------20--------30--------40--------50--------60------ MEKRPRTEFSEEQKKALDLAFYFDRRLTPEWRRYLSQRLGLNEEQIERWFRRKEQQIGWSHPQFEK ||||||||||||| |||||||||||||||||||||||||||||||||| ........FSEEQKKALDLAF...RRLTPEWRRYLSQRLGLNEEQIERWFRRKEQQIG --------10--------20--------30--------40--------50--------