Solution NMR structure of FeoA protein from Chlorobium tepidum. Northeast Structural Genomics Consortium target CtR121
MKLSELKAGD RAEVTSVAAE PAVRRRLMDL GLVRGAKLKV LRFAPLGDPI EVNCNGMLLT MRRNEAEGIT VHILAGDEGH PHGWPGFRRR HRFGKRALEH HHHHH
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 88.3 % (1071 of 1213) | 87.3 % (555 of 636) | 89.0 % (421 of 473) | 91.3 % (95 of 104) |
Backbone | 90.5 % (561 of 620) | 90.3 % (195 of 216) | 90.5 % (275 of 304) | 91.0 % (91 of 100) |
Sidechain | 86.8 % (596 of 687) | 85.7 % (360 of 420) | 88.2 % (232 of 263) | 100.0 % (4 of 4) |
Aromatic | 58.5 % (48 of 82) | 58.5 % (24 of 41) | 57.5 % (23 of 40) | 100.0 % (1 of 1) |
Methyl | 98.2 % (112 of 114) | 96.5 % (55 of 57) | 100.0 % (57 of 57) |
1. FeoA protein
MKLSELKAGD RAEVTSVAAE PAVRRRLMDL GLVRGAKLKV LRFAPLGDPI EVNCNGMLLT MRRNEAEGIT VHILAGDEGH PHGWPGFRRR HRFGKRALEH HHHHHSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | FeoA protein | [U-100% 13C; U-100% 15N] | 1.26 mM | |
2 | sodium azide | natural abundance | 0.02 % | |
3 | DTT | natural abundance | 100 mM | |
4 | calcium chloride | natural abundance | 5 mM | |
5 | sodium chloride | natural abundance | 100 mM | |
6 | MES | natural abundance | 20 mM | |
7 | DSS | natural abundance | 50 uM | |
8 | H2O | natural abundance | 90 % | |
9 | D2O | [U-100% 2H] | 10 % |
Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
10 | FeoA protein | [U-5% 13C; U-100% 15N] | 1.26 mM | |
11 | sodium azide | natural abundance | 0.02 % | |
12 | DTT | natural abundance | 100 mM | |
13 | calcium chloride | natural abundance | 5 mM | |
14 | sodium chloride | natural abundance | 100 mM | |
15 | MES | natural abundance | 20 mM | |
16 | DSS | natural abundance | 50 uM | |
17 | H2O | natural abundance | 90 % | |
18 | D2O | [U-100% 2H] | 10 % |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | null | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | null | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | null | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | null | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | null | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | null | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | null | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | null | indirect | 0.1013291 |
Pressure 1 atm, Temperature 298 K, pH 6.5
Experiment name 3D HNHA
List #1 coupling_constant_list_1, Field strength (1H) 750 MHz
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 | FeoA protein | [U-100% 13C; U-100% 15N] | 1.26 mM | |
2 | sodium azide | natural abundance | 0.02 % | |
3 | DTT | natural abundance | 100 mM | |
4 | calcium chloride | natural abundance | 5 mM | |
5 | sodium chloride | natural abundance | 100 mM | |
6 | MES | natural abundance | 20 mM | |
7 | DSS | natural abundance | 50 uM | |
8 | H2O | natural abundance | 90 % | |
9 | D2O | [U-100% 2H] | 10 % |
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 | FeoA protein | [U-100% 13C; U-100% 15N] | 1.26 mM | |
2 | sodium azide | natural abundance | 0.02 % | |
3 | DTT | natural abundance | 100 mM | |
4 | calcium chloride | natural abundance | 5 mM | |
5 | sodium chloride | natural abundance | 100 mM | |
6 | MES | natural abundance | 20 mM | |
7 | DSS | natural abundance | 50 uM | |
8 | H2O | natural abundance | 90 % | |
9 | D2O | [U-100% 2H] | 10 % |
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 | FeoA protein | [U-100% 13C; U-100% 15N] | 1.26 mM | |
2 | sodium azide | natural abundance | 0.02 % | |
3 | DTT | natural abundance | 100 mM | |
4 | calcium chloride | natural abundance | 5 mM | |
5 | sodium chloride | natural abundance | 100 mM | |
6 | MES | natural abundance | 20 mM | |
7 | DSS | natural abundance | 50 uM | |
8 | H2O | natural abundance | 90 % | |
9 | D2O | [U-100% 2H] | 10 % |
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 | FeoA protein | [U-100% 13C; U-100% 15N] | 1.26 mM | |
2 | sodium azide | natural abundance | 0.02 % | |
3 | DTT | natural abundance | 100 mM | |
4 | calcium chloride | natural abundance | 5 mM | |
5 | sodium chloride | natural abundance | 100 mM | |
6 | MES | natural abundance | 20 mM | |
7 | DSS | natural abundance | 50 uM | |
8 | H2O | natural abundance | 90 % | |
9 | D2O | [U-100% 2H] | 10 % |
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 | FeoA protein | [U-100% 13C; U-100% 15N] | 1.26 mM | |
2 | sodium azide | natural abundance | 0.02 % | |
3 | DTT | natural abundance | 100 mM | |
4 | calcium chloride | natural abundance | 5 mM | |
5 | sodium chloride | natural abundance | 100 mM | |
6 | MES | natural abundance | 20 mM | |
7 | DSS | natural abundance | 50 uM | |
8 | H2O | natural abundance | 90 % | |
9 | D2O | [U-100% 2H] | 10 % |
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 | FeoA protein | [U-100% 13C; U-100% 15N] | 1.26 mM | |
2 | sodium azide | natural abundance | 0.02 % | |
3 | DTT | natural abundance | 100 mM | |
4 | calcium chloride | natural abundance | 5 mM | |
5 | sodium chloride | natural abundance | 100 mM | |
6 | MES | natural abundance | 20 mM | |
7 | DSS | natural abundance | 50 uM | |
8 | H2O | natural abundance | 90 % | |
9 | D2O | [U-100% 2H] | 10 % |
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 | FeoA protein | [U-100% 13C; U-100% 15N] | 1.26 mM | |
2 | sodium azide | natural abundance | 0.02 % | |
3 | DTT | natural abundance | 100 mM | |
4 | calcium chloride | natural abundance | 5 mM | |
5 | sodium chloride | natural abundance | 100 mM | |
6 | MES | natural abundance | 20 mM | |
7 | DSS | natural abundance | 50 uM | |
8 | H2O | natural abundance | 90 % | |
9 | D2O | [U-100% 2H] | 10 % |
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 | FeoA protein | [U-100% 13C; U-100% 15N] | 1.26 mM | |
2 | sodium azide | natural abundance | 0.02 % | |
3 | DTT | natural abundance | 100 mM | |
4 | calcium chloride | natural abundance | 5 mM | |
5 | sodium chloride | natural abundance | 100 mM | |
6 | MES | natural abundance | 20 mM | |
7 | DSS | natural abundance | 50 uM | |
8 | H2O | natural abundance | 90 % | |
9 | D2O | [U-100% 2H] | 10 % |
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 | FeoA protein | [U-100% 13C; U-100% 15N] | 1.26 mM | |
2 | sodium azide | natural abundance | 0.02 % | |
3 | DTT | natural abundance | 100 mM | |
4 | calcium chloride | natural abundance | 5 mM | |
5 | sodium chloride | natural abundance | 100 mM | |
6 | MES | natural abundance | 20 mM | |
7 | DSS | natural abundance | 50 uM | |
8 | H2O | natural abundance | 90 % | |
9 | D2O | [U-100% 2H] | 10 % |
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 | FeoA protein | [U-100% 13C; U-100% 15N] | 1.26 mM | |
2 | sodium azide | natural abundance | 0.02 % | |
3 | DTT | natural abundance | 100 mM | |
4 | calcium chloride | natural abundance | 5 mM | |
5 | sodium chloride | natural abundance | 100 mM | |
6 | MES | natural abundance | 20 mM | |
7 | DSS | natural abundance | 50 uM | |
8 | H2O | natural abundance | 90 % | |
9 | D2O | [U-100% 2H] | 10 % |
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 | FeoA protein | [U-100% 13C; U-100% 15N] | 1.26 mM | |
2 | sodium azide | natural abundance | 0.02 % | |
3 | DTT | natural abundance | 100 mM | |
4 | calcium chloride | natural abundance | 5 mM | |
5 | sodium chloride | natural abundance | 100 mM | |
6 | MES | natural abundance | 20 mM | |
7 | DSS | natural abundance | 50 uM | |
8 | H2O | natural abundance | 90 % | |
9 | D2O | [U-100% 2H] | 10 % |
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 | FeoA protein | [U-100% 13C; U-100% 15N] | 1.26 mM | |
2 | sodium azide | natural abundance | 0.02 % | |
3 | DTT | natural abundance | 100 mM | |
4 | calcium chloride | natural abundance | 5 mM | |
5 | sodium chloride | natural abundance | 100 mM | |
6 | MES | natural abundance | 20 mM | |
7 | DSS | natural abundance | 50 uM | |
8 | H2O | natural abundance | 90 % | |
9 | D2O | [U-100% 2H] | 10 % |
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 |
---|---|---|---|---|
10 | FeoA protein | [U-5% 13C; U-100% 15N] | 1.26 mM | |
11 | sodium azide | natural abundance | 0.02 % | |
12 | DTT | natural abundance | 100 mM | |
13 | calcium chloride | natural abundance | 5 mM | |
14 | sodium chloride | natural abundance | 100 mM | |
15 | MES | natural abundance | 20 mM | |
16 | DSS | natural abundance | 50 uM | |
17 | H2O | natural abundance | 90 % | |
18 | D2O | [U-100% 2H] | 10 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_15834_2k5f.nef |
Input source #2: Coordindates | 2k5f.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 MKLSELKAGDRAEVTSVAAEPAVRRRLMDLGLVRGAKLKVLRFAPLGDPIEVNCNGMLLTMRRNEAEGITVHILAGDEGHPHGWPGFRRRHRFGKRALEH |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MKLSELKAGDRAEVTSVAAEPAVRRRLMDLGLVRGAKLKVLRFAPLGDPIEVNCNGMLLTMRRNEAEGITVHILAGDEGHPHGWPGFRRRHRFGKRALEH ----- HHHHH ||||| HHHHH
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 105 | 0 | 0 | 100.0 |
Content subtype: combined_15834_2k5f.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MKLSELKAGDRAEVTSVAAEPAVRRRLMDLGLVRGAKLKVLRFAPLGDPIEVNCNGMLLTMRRNEAEGITVHILAGDEGHPHGWPGFRRRHRFGKRALEH ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| |||||||| MKLSELKAGDRAEVTSVAAEPAVRRRLMDLGLVRGAKLKVLRFAPLGDPIEVNCNGMLLTMRRNEAEGITVHILAGDEGHPHGWPGFRR..RFGKRALE --------10--------20--------30--------40--------50--------60--------70--------80--------90--------- ----- HHHHH
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
54 | CYS | HG | 1.813 |
72 | HIS | ND1 | 195.614 |
72 | HIS | NE2 | 178.18 |
80 | HIS | ND1 | 201.675 |
80 | HIS | NE2 | 177.574 |
82 | HIS | ND1 | 208.805 |
82 | HIS | NE2 | 178.549 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 636 | 559 | 87.9 |
13C chemical shifts | 473 | 416 | 87.9 |
15N chemical shifts | 117 | 98 | 83.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 216 | 197 | 91.2 |
13C chemical shifts | 210 | 187 | 89.0 |
15N chemical shifts | 100 | 90 | 90.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 420 | 362 | 86.2 |
13C chemical shifts | 263 | 229 | 87.1 |
15N chemical shifts | 17 | 8 | 47.1 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 61 | 61 | 100.0 |
13C chemical shifts | 61 | 61 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 41 | 22 | 53.7 |
13C chemical shifts | 40 | 21 | 52.5 |
15N chemical shifts | 1 | 1 | 100.0 |
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MKLSELKAGDRAEVTSVAAEPAVRRRLMDLGLVRGAKLKVLRFAPLGDPIEVNCNGMLLTMRRNEAEGITVHILAGDEGHPHGWPGFRRRHRFGKRALEH |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| || || |||| MKLSELKAGDRAEVTSVAAEPAVRRRLMDLGLVRGAKLKVLRFAPLGDPIEVNCNGMLLTMRRNEAEGITVHILAGDEGHPH.WP.FR.......RALE --------10--------20--------30--------40--------50--------60--------70--------80--------90--------- ----- HHHHH
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MKLSELKAGDRAEVTSVAAEPAVRRRLMDLGLVRGAKLKVLRFAPLGDPIEVNCNGMLLTMRRNEAEGITVHILAGDEGHPHGWPGFRRRHRFGKRALEH ||||||||||||||||||||||||||||||||||||||||||||||| |||||||||||||||||||||||||||||||||||||||||||||||||||| MKLSELKAGDRAEVTSVAAEPAVRRRLMDLGLVRGAKLKVLRFAPLG.PIEVNCNGMLLTMRRNEAEGITVHILAGDEGHPHGWPGFRRRHRFGKRALEH ----- HHHHH ||||| HHHHH