Mechanism of metal delivery to the CuA center in terminal oxidases from bacteria: a redox m nage- -trois
GSFTEGWVRF SPGPNAAAYL TLENPGDLPL RLVGARTPVA ERVELHETFM REVEGKKVMG MRPVPFLEVP PKGRVELKPG GYHFMLLGLK RPLKAGEEVE LDLLFAGGKV LKVVLPVEAR
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 91.3 % (1293 of 1416) | 94.2 % (699 of 742) | 86.7 % (488 of 563) | 95.5 % (106 of 111) |
Backbone | 94.4 % (657 of 696) | 95.5 % (231 of 242) | 93.4 % (323 of 346) | 95.4 % (103 of 108) |
Sidechain | 89.7 % (741 of 826) | 93.6 % (468 of 500) | 83.6 % (270 of 323) | 100.0 % (3 of 3) |
Aromatic | 42.7 % (41 of 96) | 83.3 % (40 of 48) | 0.0 % (0 of 47) | 100.0 % (1 of 1) |
Methyl | 98.0 % (145 of 148) | 97.3 % (72 of 74) | 98.6 % (73 of 74) |
1. CuA center
GSFTEGWVRF SPGPNAAAYL TLENPGDLPL RLVGARTPVA ERVELHETFM REVEGKKVMG MRPVPFLEVP PKGRVELKPG GYHFMLLGLK RPLKAGEEVE LDLLFAGGKV LKVVLPVEARSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 15N] | 0.8 (±0.1) mM | |
2 | D2O | [U-99.9% 2H] | 10 % | |
3 | H2O | natural abundance | 90 % | |
4 | Pi | natural abundance | 50 mM |
Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
5 | entity | [U-100% 13C; U-100% 15N] | 0.8 (±0.1) mM | |
6 | D2O | [U-99.9% 2H] | 10 % | |
7 | H2O | natural abundance | 90 % | |
8 | Pi | natural abundance | 50 mM |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | dioxane | methyl carbon | 69.46 ppm | external | direct | 1.0 |
1H | DSS | methyl protons | 0.0 ppm | external | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | external | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | dioxane | methyl carbon | 69.46 ppm | external | direct | 1.0 |
1H | DSS | methyl protons | 0.0 ppm | external | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | external | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | dioxane | methyl carbon | 69.46 ppm | external | direct | 1.0 |
1H | DSS | methyl protons | 0.0 ppm | external | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | external | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | dioxane | methyl carbon | 69.46 ppm | external | direct | 1.0 |
1H | DSS | methyl protons | 0.0 ppm | external | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | external | indirect | 0.1013291 |
Bruker Avance - 900 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 15N] | 0.8 (±0.1) mM | |
2 | D2O | [U-99.9% 2H] | 10 % | |
3 | H2O | natural abundance | 90 % | |
4 | Pi | natural abundance | 50 mM |
Bruker Avance - 900 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
5 | entity | [U-100% 13C; U-100% 15N] | 0.8 (±0.1) mM | |
6 | D2O | [U-99.9% 2H] | 10 % | |
7 | H2O | natural abundance | 90 % | |
8 | Pi | natural abundance | 50 mM |
Bruker Avance - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
5 | entity | [U-100% 13C; U-100% 15N] | 0.8 (±0.1) mM | |
6 | D2O | [U-99.9% 2H] | 10 % | |
7 | H2O | natural abundance | 90 % | |
8 | Pi | natural abundance | 50 mM |
Bruker Avance - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
5 | entity | [U-100% 13C; U-100% 15N] | 0.8 (±0.1) mM | |
6 | D2O | [U-99.9% 2H] | 10 % | |
7 | H2O | natural abundance | 90 % | |
8 | Pi | natural abundance | 50 mM |
Bruker Avance - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
5 | entity | [U-100% 13C; U-100% 15N] | 0.8 (±0.1) mM | |
6 | D2O | [U-99.9% 2H] | 10 % | |
7 | H2O | natural abundance | 90 % | |
8 | Pi | natural abundance | 50 mM |
Bruker Avance - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
5 | entity | [U-100% 13C; U-100% 15N] | 0.8 (±0.1) mM | |
6 | D2O | [U-99.9% 2H] | 10 % | |
7 | H2O | natural abundance | 90 % | |
8 | Pi | natural abundance | 50 mM |
Bruker Avance - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
5 | entity | [U-100% 13C; U-100% 15N] | 0.8 (±0.1) mM | |
6 | D2O | [U-99.9% 2H] | 10 % | |
7 | H2O | natural abundance | 90 % | |
8 | Pi | natural abundance | 50 mM |
Bruker Avance - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
5 | entity | [U-100% 13C; U-100% 15N] | 0.8 (±0.1) mM | |
6 | D2O | [U-99.9% 2H] | 10 % | |
7 | H2O | natural abundance | 90 % | |
8 | Pi | natural abundance | 50 mM |
Bruker Avance - 900 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 15N] | 0.8 (±0.1) mM | |
2 | D2O | [U-99.9% 2H] | 10 % | |
3 | H2O | natural abundance | 90 % | |
4 | Pi | natural abundance | 50 mM |
Bruker Avance - 900 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
5 | entity | [U-100% 13C; U-100% 15N] | 0.8 (±0.1) mM | |
6 | D2O | [U-99.9% 2H] | 10 % | |
7 | H2O | natural abundance | 90 % | |
8 | Pi | natural abundance | 50 mM |
Bruker Avance - 900 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 15N] | 0.8 (±0.1) mM | |
2 | D2O | [U-99.9% 2H] | 10 % | |
3 | H2O | natural abundance | 90 % | |
4 | Pi | natural abundance | 50 mM |
Bruker Avance - 400 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 15N] | 0.8 (±0.1) mM | |
2 | D2O | [U-99.9% 2H] | 10 % | |
3 | H2O | natural abundance | 90 % | |
4 | Pi | natural abundance | 50 mM |
Bruker Avance - 400 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 15N] | 0.8 (±0.1) mM | |
2 | D2O | [U-99.9% 2H] | 10 % | |
3 | H2O | natural abundance | 90 % | |
4 | Pi | natural abundance | 50 mM |
Bruker Avance - 400 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 15N] | 0.8 (±0.1) mM | |
2 | D2O | [U-99.9% 2H] | 10 % | |
3 | H2O | natural abundance | 90 % | |
4 | Pi | natural abundance | 50 mM |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_15894_2k6w.nef |
Input source #2: Coordindates | 2k6w.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 GSFTEGWVRFSPGPNAAAYLTLENPGDLPLRLVGARTPVAERVELHETFMREVEGKKVMGMRPVPFLEVPPKGRVELKPGGYHFMLLGLKRPLKAGEEVE |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GSFTEGWVRFSPGPNAAAYLTLENPGDLPLRLVGARTPVAERVELHETFMREVEGKKVMGMRPVPFLEVPPKGRVELKPGGYHFMLLGLKRPLKAGEEVE -------110-------120 LDLLFAGGKVLKVVLPVEAR |||||||||||||||||||| LDLLFAGGKVLKVVLPVEAR
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 120 | 0 | 0 | 100.0 |
Content subtype: combined_15894_2k6w.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 GSFTEGWVRFSPGPNAAAYLTLENPGDLPLRLVGARTPVAERVELHETFMREVEGKKVMGMRPVPFLEVPPKGRVELKPGGYHFMLLGLKRPLKAGEEVE ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .SFTEGWVRFSPGPNAAAYLTLENPGDLPLRLVGARTPVAERVELHETFMREVEGKKVMGMRPVPFLEVPPKGRVELKPGGYHFMLLGLKRPLKAGEEVE -------110-------120 LDLLFAGGKVLKVVLPVEAR |||||||||||||||||||| LDLLFAGGKVLKVVLPVEAR
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
37 | THR | HG1 | 5.66 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 742 | 697 | 93.9 |
13C chemical shifts | 563 | 482 | 85.6 |
15N chemical shifts | 120 | 104 | 86.7 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 242 | 231 | 95.5 |
13C chemical shifts | 240 | 214 | 89.2 |
15N chemical shifts | 108 | 101 | 93.5 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 500 | 466 | 93.2 |
13C chemical shifts | 323 | 268 | 83.0 |
15N chemical shifts | 12 | 3 | 25.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 78 | 76 | 97.4 |
13C chemical shifts | 78 | 77 | 98.7 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 48 | 40 | 83.3 |
13C chemical shifts | 47 | 0 | 0.0 |
15N chemical shifts | 1 | 1 | 100.0 |
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 GSFTEGWVRFSPGPNAAAYLTLENPGDLPLRLVGARTPVAERVELHETFMREVEGKKVMGMRPVPFLEVPPKGRVELKPGGYHFMLLGLKRPLKAGEEVE ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .SFTEGWVRFSPGPNAAAYLTLENPGDLPLRLVGARTPVAERVELHETFMREVEGKKVMGMRPVPFLEVPPKGRVELKPGGYHFMLLGLKRPLKAGEEVE -------110-------120 LDLLFAGGKVLKVVLPVEAR |||||| ||||||||||||| LDLLFA.GKVLKVVLPVEAR
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 GSFTEGWVRFSPGPNAAAYLTLENPGDLPLRLVGARTPVAERVELHETFMREVEGKKVMGMRPVPFLEVPPKGRVELKPGGYHFMLLGLKRPLKAGEEVE |||||| |||||||||||||||||||||||| ||||||||||||| ||||| ||||| |||||| |||||||| |||| ...TEGWVR....PNAAAYLTLENPGDLPLRLVGART...ERVELHETFMREV...KVMGM....FLEVP.KGRVEL...GYHFMLLG........EEVE -------110-------120 LDLLFAGGKVLKVVLPVEAR |||||| ||||||||||||| LDLLFA.GKVLKVVLPVEAR