Solution NMR Structure of de novo designed rossmann 2x3 fold protein, Northeast Structural Genomics Consortium Target OR28
MNIVIVVFST DEETLRKFKD IIKKNGFKVR TVRSPQELKD SIEELVKKYN ATIVVVVVDD KEWAEKAIRF VKSLGAQVLI IIYDQDQNRL EEFSREVRRR GFEVRTVTSP DDFKKSLERL IREVGSLEHH HHHH
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 85.0 % (1404 of 1651) | 90.3 % (781 of 865) | 76.1 % (491 of 645) | 93.6 % (132 of 141) |
Backbone | 79.1 % (633 of 800) | 91.9 % (248 of 270) | 65.8 % (262 of 398) | 93.2 % (123 of 132) |
Sidechain | 90.8 % (891 of 981) | 89.6 % (533 of 595) | 92.6 % (349 of 377) | 100.0 % (9 of 9) |
Aromatic | 74.6 % (91 of 122) | 70.5 % (43 of 61) | 78.3 % (47 of 60) | 100.0 % (1 of 1) |
Methyl | 98.8 % (166 of 168) | 97.6 % (82 of 84) | 100.0 % (84 of 84) |
1. OR28
MNIVIVVFST DEETLRKFKD IIKKNGFKVR TVRSPQELKD SIEELVKKYN ATIVVVVVDD KEWAEKAIRF VKSLGAQVLI IIYDQDQNRL EEFSREVRRR GFEVRTVTSP DDFKKSLERL IREVGSLEHH HHHHSolvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 313 K, pH 6.5, Details 0.62 mM [U-100% 13C; U-100% 15N] OR28, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | OR28 | [U-100% 13C; U-100% 15N] | 0.62 mM | |
2 | H2O | natural abundance | 95 % | |
3 | D2O | natural abundance | 5 % |
Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 313 K, pH 6.5, Details 0.47 mM [U-5% 13C; U-100% 15N] OR28, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
4 | OR28 | [U-5% 13C; U-100% 15N] | 0.47 mM | |
5 | H2O | natural abundance | 95 % | |
6 | D2O | natural abundance | 5 % |
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 95% H2O/5% D2O, Pressure 1 atm, Temperature 313 K, pH 6.5, Details 0.62 mM [U-100% 13C; U-100% 15N] OR28, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | OR28 | [U-100% 13C; U-100% 15N] | 0.62 mM | |
2 | H2O | natural abundance | 95 % | |
3 | D2O | natural abundance | 5 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 313 K, pH 6.5, Details 0.47 mM [U-5% 13C; U-100% 15N] OR28, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
4 | OR28 | [U-5% 13C; U-100% 15N] | 0.47 mM | |
5 | H2O | natural abundance | 95 % | |
6 | D2O | natural abundance | 5 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 313 K, pH 6.5, Details 0.62 mM [U-100% 13C; U-100% 15N] OR28, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | OR28 | [U-100% 13C; U-100% 15N] | 0.62 mM | |
2 | H2O | natural abundance | 95 % | |
3 | D2O | natural abundance | 5 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 313 K, pH 6.5, Details 0.62 mM [U-100% 13C; U-100% 15N] OR28, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | OR28 | [U-100% 13C; U-100% 15N] | 0.62 mM | |
2 | H2O | natural abundance | 95 % | |
3 | D2O | natural abundance | 5 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 313 K, pH 6.5, Details 0.62 mM [U-100% 13C; U-100% 15N] OR28, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | OR28 | [U-100% 13C; U-100% 15N] | 0.62 mM | |
2 | H2O | natural abundance | 95 % | |
3 | D2O | natural abundance | 5 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 313 K, pH 6.5, Details 0.62 mM [U-100% 13C; U-100% 15N] OR28, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | OR28 | [U-100% 13C; U-100% 15N] | 0.62 mM | |
2 | H2O | natural abundance | 95 % | |
3 | D2O | natural abundance | 5 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 313 K, pH 6.5, Details 0.62 mM [U-100% 13C; U-100% 15N] OR28, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | OR28 | [U-100% 13C; U-100% 15N] | 0.62 mM | |
2 | H2O | natural abundance | 95 % | |
3 | D2O | natural abundance | 5 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_17304_2l69.nef |
Input source #2: Coordindates | 2l69.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 MNIVIVVFSTDEETLRKFKDIIKKNGFKVRTVRSPQELKDSIEELVKKYNATIVVVVVDDKEWAEKAIRFVKSLGAQVLIIIYDQDQNRLEEFSREVRRR |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MNIVIVVFSTDEETLRKFKDIIKKNGFKVRTVRSPQELKDSIEELVKKYNATIVVVVVDDKEWAEKAIRFVKSLGAQVLIIIYDQDQNRLEEFSREVRRR -------110-------120-------130---- GFEVRTVTSPDDFKKSLERLIREVGSLEHHHHHH |||||||||||||||||||||||||||||||||| GFEVRTVTSPDDFKKSLERLIREVGSLEHHHHHH
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 134 | 0 | 0 | 100.0 |
Content subtype: combined_17304_2l69.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MNIVIVVFSTDEETLRKFKDIIKKNGFKVRTVRSPQELKDSIEELVKKYNATIVVVVVDDKEWAEKAIRFVKSLGAQVLIIIYDQDQNRLEEFSREVRRR ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .NIVIVVFSTDEETLRKFKDIIKKNGFKVRTVRSPQELKDSIEELVKKYNATIVVVVVDDKEWAEKAIRFVKSLGAQVLIIIYDQDQNRLEEFSREVRRR --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110-------120-------130---- GFEVRTVTSPDDFKKSLERLIREVGSLEHHHHHH |||||||||||||||||||||||||||| GFEVRTVTSPDDFKKSLERLIREVGSLE -------110-------120--------
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 865 | 807 | 93.3 |
13C chemical shifts | 645 | 481 | 74.6 |
15N chemical shifts | 153 | 132 | 86.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 270 | 254 | 94.1 |
13C chemical shifts | 268 | 126 | 47.0 |
15N chemical shifts | 132 | 123 | 93.2 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 595 | 553 | 92.9 |
13C chemical shifts | 377 | 355 | 94.2 |
15N chemical shifts | 21 | 9 | 42.9 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 85 | 84 | 98.8 |
13C chemical shifts | 85 | 84 | 98.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 61 | 48 | 78.7 |
13C chemical shifts | 60 | 47 | 78.3 |
15N chemical shifts | 1 | 1 | 100.0 |
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MNIVIVVFSTDEETLRKFKDIIKKNGFKVRTVRSPQELKDSIEELVKKYNATIVVVVVDDKEWAEKAIRFVKSLGAQVLIIIYDQDQNRLEEFSREVRRR |||||||||||||||||||||||||||||||||||||||||||||||| |||||||||||||||||||||||||||||||||||||||||||||||||| .NIVIVVFSTDEETLRKFKDIIKKNGFKVRTVRSPQELKDSIEELVKKY.ATIVVVVVDDKEWAEKAIRFVKSLGAQVLIIIYDQDQNRLEEFSREVRRR --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110-------120-------130---- GFEVRTVTSPDDFKKSLERLIREVGSLEHHHHHH |||||||||||||||||||||||||||| GFEVRTVTSPDDFKKSLERLIREVGSLE -------110-------120--------
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MNIVIVVFSTDEETLRKFKDIIKKNGFKVRTVRSPQELKDSIEELVKKYNATIVVVVVDDKEWAEKAIRFVKSLGAQVLIIIYDQDQNRLEEFSREVRRR ||||||| ||||||||||||||||||||||| |||||||||||||| |||||||||||||||||||||||||||||||||||||||||||||||||| .NIVIVVF..DEETLRKFKDIIKKNGFKVRTVR.PQELKDSIEELVKK..ATIVVVVVDDKEWAEKAIRFVKSLGAQVLIIIYDQDQNRLEEFSREVRRR --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110-------120-------130---- GFEVRTVTSPDDFKKSLERLIREVGSLEHHHHHH |||||||| |||||||||||||||| GFEVRTVT.PDDFKKSLERLIREVG -------110-------120-----