Solution NMR Structure of DE NOVO DESIGNED PROTEIN Top7NNSTYCC, Northeast Structural Genomics Consortium (NESG) Target OR34
MHHHHHHRSG DIQVQNNNTC NGKTFDYTYT VTTESELQKV LNELKDYIKK QGCKRSRTSI TARTKKEAEK FAAILIKVYA ELGYNDINVT WDGDTVTVEG QLEGVD
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 77.3 % (952 of 1231) | 83.0 % (529 of 637) | 69.7 % (331 of 475) | 77.3 % (92 of 119) |
Backbone | 70.8 % (450 of 636) | 79.5 % (174 of 219) | 63.0 % (196 of 311) | 75.5 % (80 of 106) |
Sidechain | 85.0 % (590 of 694) | 84.9 % (355 of 418) | 84.8 % (223 of 263) | 92.3 % (12 of 13) |
Aromatic | 52.1 % (50 of 96) | 56.3 % (27 of 48) | 46.8 % (22 of 47) | 100.0 % (1 of 1) |
Methyl | 100.0 % (114 of 114) | 100.0 % (57 of 57) | 100.0 % (57 of 57) |
1. OR34
MHHHHHHRSG DIQVQNNNTC NGKTFDYTYT VTTESELQKV LNELKDYIKK QGCKRSRTSI TARTKKEAEK FAAILIKVYA ELGYNDINVT WDGDTVTVEG QLEGVDSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.369 mM or34.018, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | or34.018 | [U-100% 13C; U-100% 15N] | 0.369 mM | |
2 | DTT | natural abundance | 5 mM | |
3 | NaCl | natural abundance | 100 mM | |
4 | Tris-HCl pH 7.5 | natural abundance | 10 mM | |
5 | NaN3 | natural abundance | 0.02 % | |
6 | H2O | natural abundance | 90 % | |
7 | 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 |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.369 mM or34.018, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | or34.018 | [U-100% 13C; U-100% 15N] | 0.369 mM | |
2 | DTT | natural abundance | 5 mM | |
3 | NaCl | natural abundance | 100 mM | |
4 | Tris-HCl pH 7.5 | natural abundance | 10 mM | |
5 | NaN3 | natural abundance | 0.02 % | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.369 mM or34.018, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | or34.018 | [U-100% 13C; U-100% 15N] | 0.369 mM | |
2 | DTT | natural abundance | 5 mM | |
3 | NaCl | natural abundance | 100 mM | |
4 | Tris-HCl pH 7.5 | natural abundance | 10 mM | |
5 | NaN3 | natural abundance | 0.02 % | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.369 mM or34.018, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | or34.018 | [U-100% 13C; U-100% 15N] | 0.369 mM | |
2 | DTT | natural abundance | 5 mM | |
3 | NaCl | natural abundance | 100 mM | |
4 | Tris-HCl pH 7.5 | natural abundance | 10 mM | |
5 | NaN3 | natural abundance | 0.02 % | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.369 mM or34.018, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | or34.018 | [U-100% 13C; U-100% 15N] | 0.369 mM | |
2 | DTT | natural abundance | 5 mM | |
3 | NaCl | natural abundance | 100 mM | |
4 | Tris-HCl pH 7.5 | natural abundance | 10 mM | |
5 | NaN3 | natural abundance | 0.02 % | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.369 mM or34.018, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | or34.018 | [U-100% 13C; U-100% 15N] | 0.369 mM | |
2 | DTT | natural abundance | 5 mM | |
3 | NaCl | natural abundance | 100 mM | |
4 | Tris-HCl pH 7.5 | natural abundance | 10 mM | |
5 | NaN3 | natural abundance | 0.02 % | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.369 mM or34.018, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | or34.018 | [U-100% 13C; U-100% 15N] | 0.369 mM | |
2 | DTT | natural abundance | 5 mM | |
3 | NaCl | natural abundance | 100 mM | |
4 | Tris-HCl pH 7.5 | natural abundance | 10 mM | |
5 | NaN3 | natural abundance | 0.02 % | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.369 mM or34.018, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | or34.018 | [U-100% 13C; U-100% 15N] | 0.369 mM | |
2 | DTT | natural abundance | 5 mM | |
3 | NaCl | natural abundance | 100 mM | |
4 | Tris-HCl pH 7.5 | natural abundance | 10 mM | |
5 | NaN3 | natural abundance | 0.02 % | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.369 mM or34.018, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | or34.018 | [U-100% 13C; U-100% 15N] | 0.369 mM | |
2 | DTT | natural abundance | 5 mM | |
3 | NaCl | natural abundance | 100 mM | |
4 | Tris-HCl pH 7.5 | natural abundance | 10 mM | |
5 | NaN3 | natural abundance | 0.02 % | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | natural abundance | 10 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_25664_2n41.nef |
Input source #2: Coordindates | 2n41.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 MHHHHHHRSGDIQVQNNNTCNGKTFDYTYTVTTESELQKVLNELKDYIKKQGCKRSRTSITARTKKEAEKFAAILIKVYAELGYNDINVTWDGDTVTVEG |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MHHHHHHRSGDIQVQNNNTCNGKTFDYTYTVTTESELQKVLNELKDYIKKQGCKRSRTSITARTKKEAEKFAAILIKVYAELGYNDINVTWDGDTVTVEG ------ QLEGVD |||||| QLEGVD
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 106 | 0 | 0 | 100.0 |
Content subtype: combined_25664_2n41.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MHHHHHHRSGDIQVQNNNTCNGKTFDYTYTVTTESELQKVLNELKDYIKKQGCKRSRTSITARTKKEAEKFAAILIKVYAELGYNDINVTWDGDTVTVEG | |||||||||||| || ||||||||||||||||||||||||| |||||||||||||||||||||||||||||||||||||||||||||| M......RSGDIQVQNNNT....TF.YTYTVTTESELQKVLNELKDYIKKQ...RSRTSITARTKKEAEKFAAILIKVYAELGYNDINVTWDGDTVTVEG ------ QLEGVD |||||| QLEGVD
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 637 | 509 | 79.9 |
13C chemical shifts | 475 | 301 | 63.4 |
15N chemical shifts | 123 | 85 | 69.1 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 219 | 164 | 74.9 |
13C chemical shifts | 212 | 87 | 41.0 |
15N chemical shifts | 106 | 73 | 68.9 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 418 | 345 | 82.5 |
13C chemical shifts | 263 | 214 | 81.4 |
15N chemical shifts | 17 | 12 | 70.6 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 58 | 58 | 100.0 |
13C chemical shifts | 58 | 58 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 48 | 25 | 52.1 |
13C chemical shifts | 47 | 20 | 42.6 |
15N chemical shifts | 1 | 1 | 100.0 |
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MHHHHHHRSGDIQVQNNNTCNGKTFDYTYTVTTESELQKVLNELKDYIKKQGCKRSRTSITARTKKEAEKFAAILIKVYAELGYNDINVTWDGDTVTVEG | |||||||||| | ||||||||||||||||||||||||| |||||||||||||||||||||||||||||||||||||||||||||| .......R.GDIQVQNNNT....T..YTYTVTTESELQKVLNELKDYIKKQ...RSRTSITARTKKEAEKFAAILIKVYAELGYNDINVTWDGDTVTVEG ------ QLEGVD |||||| QLEGVD
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MHHHHHHRSGDIQVQNNNTCNGKTFDYTYTVTTESELQKVLNELKDYIKKQGCKRSRTSITARTKKEAEKFAAILIKVYAELGYNDINVTWDGDTVTVEG ||||||||||| ||||||||||||||||||||||||| ||||||||| |||||||||||||||||||| ||||||| ||||||| .........GDIQVQNNNTC......YTYTVTTESELQKVLNELKDYIKKQ..KRSRTSITA.TKKEAEKFAAILIKVYAELG..DINVTWD.DTVTVEG --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 ------ QLEGVD ||| QLE ---