Solution structure of the IreB homodimer
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 90.2 % (967 of 1072) | 89.0 % (500 of 562) | 90.6 % (378 of 417) | 95.7 % (89 of 93) |
Backbone | 96.2 % (508 of 528) | 95.0 % (171 of 180) | 97.3 % (255 of 262) | 95.3 % (82 of 86) |
Sidechain | 85.0 % (534 of 628) | 84.6 % (323 of 382) | 85.4 % (204 of 239) | 100.0 % (7 of 7) |
Aromatic | 59.6 % (56 of 94) | 76.6 % (36 of 47) | 42.6 % (20 of 47) | |
Methyl | 96.7 % (89 of 92) | 93.5 % (43 of 46) | 100.0 % (46 of 46) |
1. entity 1
MGFTDETVRF DFDDNRKKAI SETLETVYRA LEEKGYNPIN QIVGYLLSGD PAYIPRYQDA RNLIRRHERD EIMEELTKYY LANHGIDIKSolvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 318 K, pH 6.6, Details 1.0 mM [U-98% 13C; U-98% 15N] IreB, 50 mM sodium phosphate, 350 mM sodium chloride, 0.02 mg/mL sodium azide, 95% H2O/5% D2O.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | IreB | [U-98% 13C; U-98% 15N] | 1.0 mM | |
2 | sodium azide | natural abundance | 0.02 mg/mL | |
3 | sodium chloride | natural abundance | 350 mM | |
4 | sodium phosphate | natural abundance | 50 mM |
Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 318 K, pH 6.6, Details 0.5 mM [U-98% 13C; U-98% 15N] IreB, 50 mM sodium phosphate, 350 mM sodium chloride, 0.02 mg/mL sodium azid, 95% H2O/5% D2O.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
5 | IreB | [U-98% 13C; U-98% 15N] | 0.5 mM | |
6 | sodium azid | natural abundance | 0.02 mg/mL | |
7 | sodium chloride | natural abundance | 350 mM | |
8 | sodium phosphate | natural abundance | 50 mM |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | external | indirect | 0.2514495 |
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 | DSS | methyl protons | 0.0 ppm | external | indirect | 0.2514495 |
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 | DSS | methyl protons | 0.0 ppm | external | indirect | 0.2514495 |
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 | DSS | methyl protons | 0.0 ppm | external | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | external | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | external | indirect | 0.1013291 |
Bruker Avance - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 318 K, pH 6.6, Details 1.0 mM [U-98% 13C; U-98% 15N] IreB, 50 mM sodium phosphate, 350 mM sodium chloride, 0.02 mg/mL sodium azide, 95% H2O/5% D2O.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | IreB | [U-98% 13C; U-98% 15N] | 1.0 mM | |
2 | sodium azide | natural abundance | 0.02 mg/mL | |
3 | sodium chloride | natural abundance | 350 mM | |
4 | sodium phosphate | natural abundance | 50 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 318 K, pH 6.6, Details 1.0 mM [U-98% 13C; U-98% 15N] IreB, 50 mM sodium phosphate, 350 mM sodium chloride, 0.02 mg/mL sodium azide, 95% H2O/5% D2O.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | IreB | [U-98% 13C; U-98% 15N] | 1.0 mM | |
2 | sodium azide | natural abundance | 0.02 mg/mL | |
3 | sodium chloride | natural abundance | 350 mM | |
4 | sodium phosphate | natural abundance | 50 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 318 K, pH 6.6, Details 1.0 mM [U-98% 13C; U-98% 15N] IreB, 50 mM sodium phosphate, 350 mM sodium chloride, 0.02 mg/mL sodium azide, 95% H2O/5% D2O.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | IreB | [U-98% 13C; U-98% 15N] | 1.0 mM | |
2 | sodium azide | natural abundance | 0.02 mg/mL | |
3 | sodium chloride | natural abundance | 350 mM | |
4 | sodium phosphate | natural abundance | 50 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 318 K, pH 6.6, Details 0.5 mM [U-98% 13C; U-98% 15N] IreB, 50 mM sodium phosphate, 350 mM sodium chloride, 0.02 mg/mL sodium azid, 95% H2O/5% D2O.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
5 | IreB | [U-98% 13C; U-98% 15N] | 0.5 mM | |
6 | sodium azid | natural abundance | 0.02 mg/mL | |
7 | sodium chloride | natural abundance | 350 mM | |
8 | sodium phosphate | natural abundance | 50 mM |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_30245_5us5.nef |
Input source #2: Coordindates | 5us5.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--------- MGFTDETVRFDFDDNRKKAISETLETVYRALEEKGYNPINQIVGYLLSGDPAYIPRYQDARNLIRRHERDEIMEELTKYYLANHGIDIK ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MGFTDETVRFDFDDNRKKAISETLETVYRALEEKGYNPINQIVGYLLSGDPAYIPRYQDARNLIRRHERDEIMEELTKYYLANHGIDIK
--------10--------20--------30--------40--------50--------60--------70--------80--------- MGFTDETVRFDFDDNRKKAISETLETVYRALEEKGYNPINQIVGYLLSGDPAYIPRYQDARNLIRRHERDEIMEELTKYYLANHGIDIK ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MGFTDETVRFDFDDNRKKAISETLETVYRALEEKGYNPINQIVGYLLSGDPAYIPRYQDARNLIRRHERDEIMEELTKYYLANHGIDIK
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 89 | 0 | 0 | 100.0 |
B | B | 89 | 0 | 0 | 100.0 |
Content subtype: combined_30245_5us5.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------- MGFTDETVRFDFDDNRKKAISETLETVYRALEEKGYNPINQIVGYLLSGDPAYIPRYQDARNLIRRHERDEIMEELTKYYLANHGIDIK ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ..FTDETVRFDFDDNRKKAISETLETVYRALEEKGYNPINQIVGYLLSGDPAYIPRYQDARNLIRRHERDEIMEELTKYYLANHGIDIK
--------10--------20--------30--------40--------50--------60--------70--------80--------- MGFTDETVRFDFDDNRKKAISETLETVYRALEEKGYNPINQIVGYLLSGDPAYIPRYQDARNLIRRHERDEIMEELTKYYLANHGIDIK ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ..FTDETVRFDFDDNRKKAISETLETVYRALEEKGYNPINQIVGYLLSGDPAYIPRYQDARNLIRRHERDEIMEELTKYYLANHGIDIK
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
21 | SER | HG | 6.227 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 562 | 497 | 88.4 |
13C chemical shifts | 417 | 375 | 89.9 |
15N chemical shifts | 101 | 88 | 87.1 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 180 | 173 | 96.1 |
13C chemical shifts | 178 | 171 | 96.1 |
15N chemical shifts | 86 | 81 | 94.2 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 382 | 324 | 84.8 |
13C chemical shifts | 239 | 204 | 85.4 |
15N chemical shifts | 15 | 7 | 46.7 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 48 | 46 | 95.8 |
13C chemical shifts | 48 | 47 | 97.9 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 47 | 36 | 76.6 |
13C chemical shifts | 47 | 20 | 42.6 |
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
21 | SER | HG | 6.227 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 562 | 497 | 88.4 |
13C chemical shifts | 417 | 375 | 89.9 |
15N chemical shifts | 101 | 88 | 87.1 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 180 | 173 | 96.1 |
13C chemical shifts | 178 | 171 | 96.1 |
15N chemical shifts | 86 | 81 | 94.2 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 382 | 324 | 84.8 |
13C chemical shifts | 239 | 204 | 85.4 |
15N chemical shifts | 15 | 7 | 46.7 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 48 | 46 | 95.8 |
13C chemical shifts | 48 | 47 | 97.9 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 47 | 36 | 76.6 |
13C chemical shifts | 47 | 20 | 42.6 |
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------- MGFTDETVRFDFDDNRKKAISETLETVYRALEEKGYNPINQIVGYLLSGDPAYIPRYQDARNLIRRHERDEIMEELTKYYLANHGIDIK ||||| || |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .....ETVRF..DD.RKKAISETLETVYRALEEKGYNPINQIVGYLLSGDPAYIPRYQDARNLIRRHERDEIMEELTKYYLANHGIDIK
--------10--------20--------30--------40--------50--------60--------70--------80--------- MGFTDETVRFDFDDNRKKAISETLETVYRALEEKGYNPINQIVGYLLSGDPAYIPRYQDARNLIRRHERDEIMEELTKYYLANHGIDIK ||||| || |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .....ETVRF..DD.RKKAISETLETVYRALEEKGYNPINQIVGYLLSGDPAYIPRYQDARNLIRRHERDEIMEELTKYYLANHGIDIK
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------- MGFTDETVRFDFDDNRKKAISETLETVYRALEEKGYNPINQIVGYLLSGDPAYIPRYQDARNLIRRHERDEIMEELTKYYLANHGIDIK ||||||||||||||||||| |||||||||||| |||||| |||||||||| |||||||||||||||||||| .................KAISETLETVYRALEEKGY.PINQIVGYLLSG.PAYIPR.QDARNLIRRH..DEIMEELTKYYLANHGIDIK
--------10--------20--------30--------40--------50--------60--------70--------80--------- MGFTDETVRFDFDDNRKKAISETLETVYRALEEKGYNPINQIVGYLLSGDPAYIPRYQDARNLIRRHERDEIMEELTKYYLANHGIDIK ||||||||||||||||||| |||||||||||| |||||| |||||||||| |||||||||||||||||||| .................KAISETLETVYRALEEKGY.PINQIVGYLLSG.PAYIPR.QDARNLIRRH..DEIMEELTKYYLANHGIDIK