Solution NMR Structure of Designed Protein DA05R1, Northeast Structural Genomics Consortium (NESG) Target OR690
ADENIAKFEK AYKKAEELNQ GELMGRALYN IGLEKNKMGK AREAAEYFFR AAIVFYKEHD TDGLRRAAKS LKEAITAIPE EEGRKEAKEM AKKAEEWLQA EQNNADENIA KFEKAYKKAE ELNQGELMGR ALYNIGLEKN KMGKAREAAE YFFRAAIVFY KEHDTDGLRR AAKSLKEAIT AIPEEEGRKE AKEMAKKAEE WLQAEQNN
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 52.7 % (1311 of 2488) | 52.2 % (688 of 1318) | 53.8 % (508 of 944) | 50.9 % (115 of 226) |
Backbone | 53.1 % (660 of 1244) | 53.1 % (226 of 426) | 53.8 % (329 of 612) | 51.0 % (105 of 206) |
Sidechain | 52.9 % (762 of 1440) | 51.8 % (462 of 892) | 54.9 % (290 of 528) | 50.0 % (10 of 20) |
Aromatic | 54.5 % (96 of 176) | 54.5 % (48 of 88) | 54.7 % (47 of 86) | 50.0 % (1 of 2) |
Methyl | 57.6 % (106 of 184) | 58.7 % (54 of 92) | 56.5 % (52 of 92) |
1. DA05R1
ADENIAKFEK AYKKAEELNQ GELMGRALYN IGLEKNKMGK AREAAEYFFR AAIVFYKEHD TDGLRRAAKS LKEAITAIPE EEGRKEAKEM AKKAEEWLQA EQNNADENIA KFEKAYKKAE ELNQGELMGR ALYNIGLEKN KMGKAREAAE YFFRAAIVFY KEHDTDGLRR AAKSLKEAIT AIPEEEGRKE AKEMAKKAEE WLQAEQNNSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | DA05R1 | [U-5% 13C; U-15N] | 660 uM | |
2 | sodium phosphate | natural abundance | 25 mM | |
3 | sodium chloride | natural abundance | 50 mM | |
4 | sodium azide | natural abundance | 0.02 % | |
5 | protein inhibitor cocktail | natural abundance | 1 mM | |
6 | DSS | natural abundance | 50 uM |
Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | DA05R1 | [U-13C; U-15N] | 1 mM | |
8 | sodium phosphate | natural abundance | 25 mM | |
9 | sodium chloride | natural abundance | 50 mM | |
10 | sodium azide | natural abundance | 0.02 % | |
11 | protein inhibitor cocktail | natural abundance | 1 mM | |
12 | DSS | natural abundance | 50 uM |
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 |
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 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | DA05R1 | [U-13C; U-15N] | 1 mM | |
8 | sodium phosphate | natural abundance | 25 mM | |
9 | sodium chloride | natural abundance | 50 mM | |
10 | sodium azide | natural abundance | 0.02 % | |
11 | protein inhibitor cocktail | natural abundance | 1 mM | |
12 | DSS | natural abundance | 50 uM |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | DA05R1 | [U-13C; U-15N] | 1 mM | |
8 | sodium phosphate | natural abundance | 25 mM | |
9 | sodium chloride | natural abundance | 50 mM | |
10 | sodium azide | natural abundance | 0.02 % | |
11 | protein inhibitor cocktail | natural abundance | 1 mM | |
12 | DSS | natural abundance | 50 uM |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | DA05R1 | [U-13C; U-15N] | 1 mM | |
8 | sodium phosphate | natural abundance | 25 mM | |
9 | sodium chloride | natural abundance | 50 mM | |
10 | sodium azide | natural abundance | 0.02 % | |
11 | protein inhibitor cocktail | natural abundance | 1 mM | |
12 | DSS | natural abundance | 50 uM |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | DA05R1 | [U-13C; U-15N] | 1 mM | |
8 | sodium phosphate | natural abundance | 25 mM | |
9 | sodium chloride | natural abundance | 50 mM | |
10 | sodium azide | natural abundance | 0.02 % | |
11 | protein inhibitor cocktail | natural abundance | 1 mM | |
12 | DSS | natural abundance | 50 uM |
Varian INOVA - 750 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | DA05R1 | [U-13C; U-15N] | 1 mM | |
8 | sodium phosphate | natural abundance | 25 mM | |
9 | sodium chloride | natural abundance | 50 mM | |
10 | sodium azide | natural abundance | 0.02 % | |
11 | protein inhibitor cocktail | natural abundance | 1 mM | |
12 | DSS | natural abundance | 50 uM |
Varian INOVA - 750 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | DA05R1 | [U-13C; U-15N] | 1 mM | |
8 | sodium phosphate | natural abundance | 25 mM | |
9 | sodium chloride | natural abundance | 50 mM | |
10 | sodium azide | natural abundance | 0.02 % | |
11 | protein inhibitor cocktail | natural abundance | 1 mM | |
12 | DSS | natural abundance | 50 uM |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | DA05R1 | [U-13C; U-15N] | 1 mM | |
8 | sodium phosphate | natural abundance | 25 mM | |
9 | sodium chloride | natural abundance | 50 mM | |
10 | sodium azide | natural abundance | 0.02 % | |
11 | protein inhibitor cocktail | natural abundance | 1 mM | |
12 | DSS | natural abundance | 50 uM |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | DA05R1 | [U-13C; U-15N] | 1 mM | |
8 | sodium phosphate | natural abundance | 25 mM | |
9 | sodium chloride | natural abundance | 50 mM | |
10 | sodium azide | natural abundance | 0.02 % | |
11 | protein inhibitor cocktail | natural abundance | 1 mM | |
12 | DSS | natural abundance | 50 uM |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | DA05R1 | [U-13C; U-15N] | 1 mM | |
8 | sodium phosphate | natural abundance | 25 mM | |
9 | sodium chloride | natural abundance | 50 mM | |
10 | sodium azide | natural abundance | 0.02 % | |
11 | protein inhibitor cocktail | natural abundance | 1 mM | |
12 | DSS | natural abundance | 50 uM |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | DA05R1 | [U-13C; U-15N] | 1 mM | |
8 | sodium phosphate | natural abundance | 25 mM | |
9 | sodium chloride | natural abundance | 50 mM | |
10 | sodium azide | natural abundance | 0.02 % | |
11 | protein inhibitor cocktail | natural abundance | 1 mM | |
12 | DSS | natural abundance | 50 uM |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | DA05R1 | [U-13C; U-15N] | 1 mM | |
8 | sodium phosphate | natural abundance | 25 mM | |
9 | sodium chloride | natural abundance | 50 mM | |
10 | sodium azide | natural abundance | 0.02 % | |
11 | protein inhibitor cocktail | natural abundance | 1 mM | |
12 | DSS | natural abundance | 50 uM |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | DA05R1 | [U-13C; U-15N] | 1 mM | |
8 | sodium phosphate | natural abundance | 25 mM | |
9 | sodium chloride | natural abundance | 50 mM | |
10 | sodium azide | natural abundance | 0.02 % | |
11 | protein inhibitor cocktail | natural abundance | 1 mM | |
12 | DSS | natural abundance | 50 uM |
Varian INOVA - 750 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | DA05R1 | [U-5% 13C; U-15N] | 660 uM | |
2 | sodium phosphate | natural abundance | 25 mM | |
3 | sodium chloride | natural abundance | 50 mM | |
4 | sodium azide | natural abundance | 0.02 % | |
5 | protein inhibitor cocktail | natural abundance | 1 mM | |
6 | DSS | natural abundance | 50 uM |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | DA05R1 | [U-5% 13C; U-15N] | 660 uM | |
2 | sodium phosphate | natural abundance | 25 mM | |
3 | sodium chloride | natural abundance | 50 mM | |
4 | sodium azide | natural abundance | 0.02 % | |
5 | protein inhibitor cocktail | natural abundance | 1 mM | |
6 | DSS | natural abundance | 50 uM |
Varian INOVA - 750 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | DA05R1 | [U-5% 13C; U-15N] | 660 uM | |
2 | sodium phosphate | natural abundance | 25 mM | |
3 | sodium chloride | natural abundance | 50 mM | |
4 | sodium azide | natural abundance | 0.02 % | |
5 | protein inhibitor cocktail | natural abundance | 1 mM | |
6 | DSS | natural abundance | 50 uM |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_25868_2n8w.nef |
Input source #2: Coordindates | 2n8w.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--------70--------80--------90-------100 ADENIAKFEKAYKKAEELNQGELMGRALYNIGLEKNKMGKAREAAEYFFRAAIVFYKEHDTDGLRRAAKSLKEAITAIPEEEGRKEAKEMAKKAEEWLQA |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ADENIAKFEKAYKKAEELNQGELMGRALYNIGLEKNKMGKAREAAEYFFRAAIVFYKEHDTDGLRRAAKSLKEAITAIPEEEGRKEAKEMAKKAEEWLQA ---- EQNN |||| EQNN
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 104 | 0 | 0 | 100.0 |
Content subtype: combined_25868_2n8w.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 ADENIAKFEKAYKKAEELNQGELMGRALYNIGLEKNKMGKAREAAEYFFRAAIVFYKEHDTDGLRRAAKSLKEAITAIPEEEGRKEAKEMAKKAEEWLQA |||||||| ||||||||||| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||| || ||||||||||||||| .DENIAKFE.AYKKAEELNQG.LMGRALYNIGLEKNKMGKAREAAEYFFRAAIVFYKEHDTDGLRRAAKSLKEAITAIP...GR.EAKEMAKKAEEWLQA ---- EQNN |||| EQNN
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 659 | 593 | 90.0 |
13C chemical shifts | 472 | 425 | 90.0 |
15N chemical shifts | 119 | 94 | 79.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 213 | 190 | 89.2 |
13C chemical shifts | 208 | 179 | 86.1 |
15N chemical shifts | 103 | 84 | 81.6 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 446 | 403 | 90.4 |
13C chemical shifts | 264 | 246 | 93.2 |
15N chemical shifts | 16 | 10 | 62.5 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 49 | 48 | 98.0 |
13C chemical shifts | 49 | 48 | 98.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 44 | 44 | 100.0 |
13C chemical shifts | 43 | 43 | 100.0 |
15N chemical shifts | 1 | 1 | 100.0 |
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 ADENIAKFEKAYKKAEELNQGELMGRALYNIGLEKNKMGKAREAAEYFFRAAIVFYKEHDTDGLRRAAKSLKEAITAIPEEEGRKEAKEMAKKAEEWLQA |||||||| |||||||| || ||||||||||||||||||||||||||||||||||||||||||||||||||||||||| || ||||||||||||||| .DENIAKFE.AYKKAEEL.QG.LMGRALYNIGLEKNKMGKAREAAEYFFRAAIVFYKEHDTDGLRRAAKSLKEAITAIP...GR.EAKEMAKKAEEWLQA --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 ---- EQNN || EQ --
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 ADENIAKFEKAYKKAEELNQGELMGRALYNIGLEKNKMGKAREAAEYFFRAAIVFYKEHDTDGLRRAAKSLKEAITAIPEEEGRKEAKEMAKKAEEWLQA ||||||| |||||||||||||| ||||||||||||||||||||||||||||||||||||||| ||||||||||||||| ..ENIAKFE................RALYNIGLEKNKMG.AREAAEYFFRAAIVFYKEHDTDGLRRAAKSLKEAITAIP......EAKEMAKKAEEWLQA --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 ---- EQNN || EQ --