immune signalling subunit
GSHMGQEEFA VEISGTTVTI TCPSSGDDIK WKPDPALGDN NKYIIQNHDS SPLTVSCTAG DQEHTMYLNA KVGSADDAKK DAAKKDDAKK DDAKKDGSVA KLGVHGLSMS VKEVSGKVFL QCQESKDLNT NYLWKKGKEE LGNMRQLDLG AIYDDPRGTY TCQRDENVNS TLHVHYRM
ID | Type | Value order | Atom ID 1 | Atom ID 2 |
---|---|---|---|---|
1 | disulfide | sing | 1:CYS22:SG | 1:CYS57:SG |
2 | disulfide | sing | 1:CYS122:SG | 1:CYS162:SG |
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 67.4 % (1341 of 1990) | 70.2 % (727 of 1036) | 60.9 % (465 of 763) | 78.0 % (149 of 191) |
Backbone | 72.5 % (767 of 1058) | 81.7 % (299 of 366) | 62.6 % (325 of 519) | 82.7 % (143 of 173) |
Sidechain | 65.3 % (715 of 1095) | 63.9 % (428 of 670) | 69.0 % (281 of 407) | 33.3 % (6 of 18) |
Aromatic | 60.3 % (70 of 116) | 75.9 % (44 of 58) | 42.9 % (24 of 56) | 100.0 % (2 of 2) |
Methyl | 84.0 % (136 of 162) | 82.7 % (67 of 81) | 85.2 % (69 of 81) |
1. entity
GSHMGQEEFA VEISGTTVTI TCPSSGDDIK WKPDPALGDN NKYIIQNHDS SPLTVSCTAG DQEHTMYLNA KVGSADDAKK DAAKKDDAKK DDAKKDGSVA KLGVHGLSMS VKEVSGKVFL QCQESKDLNT NYLWKKGKEE LGNMRQLDLG AIYDDPRGTY TCQRDENVNS TLHVHYRMSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 7.6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | protein | [U-98% 13C; U-98% 15N] | 0.5 mM | |
2 | HEPES | natural abundance | 50 mM | |
3 | arginine | natural abundance | 125 mM | |
4 | glutamate | natural abundance | 125 mM | |
5 | azide | natural abundance | 0.01 % | |
6 | Roche protease inhibitor | natural abundance | 0.01 % | |
7 | EDTA | natural abundance | 0.5 mM |
Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 7.6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
8 | protein | [U-100% 13C; U-100% 15N; U-80% 2H] | 0.5 mM | |
9 | HEPES | natural abundance | 50 mM | |
10 | arginine | natural abundance | 125 mM | |
11 | glutamate | natural abundance | 125 mM | |
12 | azide | natural abundance | 0.01 % | |
13 | Roche protease inhibitor | natural abundance | 0.01 % | |
14 | EDTA | natural abundance | 0.5 mM |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
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 |
---|---|---|---|---|---|---|
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
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 |
---|---|---|---|---|---|---|
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
15N | DSS | methyl protons | 0.0 ppm | na | indirect | 0.1013291 |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 7.6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | protein | [U-98% 13C; U-98% 15N] | 0.5 mM | |
2 | HEPES | natural abundance | 50 mM | |
3 | arginine | natural abundance | 125 mM | |
4 | glutamate | natural abundance | 125 mM | |
5 | azide | natural abundance | 0.01 % | |
6 | Roche protease inhibitor | natural abundance | 0.01 % | |
7 | EDTA | natural abundance | 0.5 mM |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 7.6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
8 | protein | [U-100% 13C; U-100% 15N; U-80% 2H] | 0.5 mM | |
9 | HEPES | natural abundance | 50 mM | |
10 | arginine | natural abundance | 125 mM | |
11 | glutamate | natural abundance | 125 mM | |
12 | azide | natural abundance | 0.01 % | |
13 | Roche protease inhibitor | natural abundance | 0.01 % | |
14 | EDTA | natural abundance | 0.5 mM |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 7.6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
8 | protein | [U-100% 13C; U-100% 15N; U-80% 2H] | 0.5 mM | |
9 | HEPES | natural abundance | 50 mM | |
10 | arginine | natural abundance | 125 mM | |
11 | glutamate | natural abundance | 125 mM | |
12 | azide | natural abundance | 0.01 % | |
13 | Roche protease inhibitor | natural abundance | 0.01 % | |
14 | EDTA | natural abundance | 0.5 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 7.6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | protein | [U-98% 13C; U-98% 15N] | 0.5 mM | |
2 | HEPES | natural abundance | 50 mM | |
3 | arginine | natural abundance | 125 mM | |
4 | glutamate | natural abundance | 125 mM | |
5 | azide | natural abundance | 0.01 % | |
6 | Roche protease inhibitor | natural abundance | 0.01 % | |
7 | EDTA | natural abundance | 0.5 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 7.6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | protein | [U-98% 13C; U-98% 15N] | 0.5 mM | |
2 | HEPES | natural abundance | 50 mM | |
3 | arginine | natural abundance | 125 mM | |
4 | glutamate | natural abundance | 125 mM | |
5 | azide | natural abundance | 0.01 % | |
6 | Roche protease inhibitor | natural abundance | 0.01 % | |
7 | EDTA | natural abundance | 0.5 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 7.6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | protein | [U-98% 13C; U-98% 15N] | 0.5 mM | |
2 | HEPES | natural abundance | 50 mM | |
3 | arginine | natural abundance | 125 mM | |
4 | glutamate | natural abundance | 125 mM | |
5 | azide | natural abundance | 0.01 % | |
6 | Roche protease inhibitor | natural abundance | 0.01 % | |
7 | EDTA | natural abundance | 0.5 mM |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 7.6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
8 | protein | [U-100% 13C; U-100% 15N; U-80% 2H] | 0.5 mM | |
9 | HEPES | natural abundance | 50 mM | |
10 | arginine | natural abundance | 125 mM | |
11 | glutamate | natural abundance | 125 mM | |
12 | azide | natural abundance | 0.01 % | |
13 | Roche protease inhibitor | natural abundance | 0.01 % | |
14 | EDTA | natural abundance | 0.5 mM |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 7.6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | protein | [U-98% 13C; U-98% 15N] | 0.5 mM | |
2 | HEPES | natural abundance | 50 mM | |
3 | arginine | natural abundance | 125 mM | |
4 | glutamate | natural abundance | 125 mM | |
5 | azide | natural abundance | 0.01 % | |
6 | Roche protease inhibitor | natural abundance | 0.01 % | |
7 | EDTA | natural abundance | 0.5 mM |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 7.6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | protein | [U-98% 13C; U-98% 15N] | 0.5 mM | |
2 | HEPES | natural abundance | 50 mM | |
3 | arginine | natural abundance | 125 mM | |
4 | glutamate | natural abundance | 125 mM | |
5 | azide | natural abundance | 0.01 % | |
6 | Roche protease inhibitor | natural abundance | 0.01 % | |
7 | EDTA | natural abundance | 0.5 mM |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 7.6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | protein | [U-98% 13C; U-98% 15N] | 0.5 mM | |
2 | HEPES | natural abundance | 50 mM | |
3 | arginine | natural abundance | 125 mM | |
4 | glutamate | natural abundance | 125 mM | |
5 | azide | natural abundance | 0.01 % | |
6 | Roche protease inhibitor | natural abundance | 0.01 % | |
7 | EDTA | natural abundance | 0.5 mM |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_19687_2mim.nef |
Input source #2: Coordindates | 2mim.cif |
Diamagnetism of the molecular assembly | True (excluding Oxygen atoms) |
Whether the assembly has a disulfide bond | True (see coordinates for details) |
Whether the assembly has a other bond | None |
Whether the assembly contains a cyclic polymer | None |
Overall data processing status | Warning |
Disulfide bonds
Ptnr_site_1 | Ptnr_site_2 | Redox_state_prediction_1 | Redox_state_prediction_2 | Distance (Å) |
---|---|---|---|---|
A:22:CYS:SG | A:57:CYS:SG | oxidized, CA 53.933, CB 41.093 ppm | oxidized, CA 53.136, CB 48.859 ppm | 2.029 |
A:122:CYS:SG | A:162:CYS:SG | oxidized, CA 54.865, CB 44.5 ppm | oxidized, CA 52.737, CB 43.843 ppm | 2.029 |
Other 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 GSHMGQEEFAVEISGTTVTITCPSSGDDIKWKPDPALGDNNKYIIQNHDSSPLTVSCTAGDQEHTMYLNAKVGSADDAKKDAAKKDDAKKDDAKKDGSVA |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GSHMGQEEFAVEISGTTVTITCPSSGDDIKWKPDPALGDNNKYIIQNHDSSPLTVSCTAGDQEHTMYLNAKVGSADDAKKDAAKKDDAKKDDAKKDGSVA -------110-------120-------130-------140-------150-------160-------170-------- KLGVHGLSMSVKEVSGKVFLQCQESKDLNTNYLWKKGKEELGNMRQLDLGAIYDDPRGTYTCQRDENVNSTLHVHYRM |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| KLGVHGLSMSVKEVSGKVFLQCQESKDLNTNYLWKKGKEELGNMRQLDLGAIYDDPRGTYTCQRDENVNSTLHVHYRM
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 178 | 0 | 0 | 100.0 |
Content subtype: combined_19687_2mim.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 GSHMGQEEFAVEISGTTVTITCPSSGDDIKWKPDPALGDNNKYIIQNHDSSPLTVSCTAGDQEHTMYLNAKVGSADDAKKDAAKKDDAKKDDAKKDGSVA ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| || ||||| ....GQEEFAVEISGTTVTITCPSSGDDIKWKPDPALGDNNKYIIQNHDSSPLTVSCTAGDQEHTMYLNAKVGSADD....AA............DGSVA -------110-------120-------130-------140-------150-------160-------170-------- KLGVHGLSMSVKEVSGKVFLQCQESKDLNTNYLWKKGKEELGNMRQLDLGAIYDDPRGTYTCQRDENVNSTLHVHYRM |||||||||||||||||||||||| |||||||||||||||||||||||||||||||||||||||||| ||| KLGVHGLSMSVKEVSGKVFLQCQE.......YLWKKGKEELGNMRQLDLGAIYDDPRGTYTCQRDENVNSTLH..YRM
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
157 | ARG | HH12 | 6.795 |
157 | ARG | HH21 | 8.329 |
157 | ARG | NH1 | 79.671 |
173 | HIS | HD1 | 5.533 |
173 | HIS | ND1 | 194.577 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 1036 | 692 | 66.8 |
13C chemical shifts | 763 | 408 | 53.5 |
15N chemical shifts | 195 | 142 | 72.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 366 | 291 | 79.5 |
13C chemical shifts | 356 | 147 | 41.3 |
15N chemical shifts | 173 | 135 | 78.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 670 | 401 | 59.9 |
13C chemical shifts | 407 | 261 | 64.1 |
15N chemical shifts | 22 | 7 | 31.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 86 | 67 | 77.9 |
13C chemical shifts | 86 | 67 | 77.9 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 58 | 44 | 75.9 |
13C chemical shifts | 56 | 24 | 42.9 |
15N chemical shifts | 2 | 2 | 100.0 |
Covalent bonds
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 GSHMGQEEFAVEISGTTVTITCPSSGDDIKWKPDPALGDNNKYIIQNHDSSPLTVSCTAGDQEHTMYLNAKVGSADDAKKDAAKKDDAKKDDAKKDGSVA ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ||| ||| ....GQEEFAVEISGTTVTITCPSSGDDIKWKPDPALGDNNKYIIQNHDSSPLTVSCTAGDQEHTMYLNAKVG.ADD....................SVA -------110-------120-------130-------140-------150-------160-------170-------- KLGVHGLSMSVKEVSGKVFLQCQESKDLNTNYLWKKGKEELGNMRQLDLGAIYDDPRGTYTCQRDENVNSTLHVHYRM ||| |||||||||||||||||||| ||||||||||||||||||||||||||| |||||||||||||| ||| KLG.HGLSMSVKEVSGKVFLQCQE.......YLWKKGKEELGNMRQLDLGAIYDDPRG.YTCQRDENVNSTLH..YRM
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 GSHMGQEEFAVEISGTTVTITCPSSGDDIKWKPDPALGDNNKYIIQNHDSSPLTVSCTAGDQEHTMYLNAKVGSADDAKKDAAKKDDAKKDDAKKDGSVA |||||||||||||||||||||||| ||||||||||||| ||| ||||||||||||||||||||||| ........FAVEISGTTVTITCPSSGDDIKWK.DPALGDNNKYIIQ.HDS..LTVSCTAGDQEHTMYLNAKVGSA......................... --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110-------120-------130-------140-------150-------160-------170-------- KLGVHGLSMSVKEVSGKVFLQCQESKDLNTNYLWKKGKEELGNMRQLDLGAIYDDPRGTYTCQRDENVNSTLHVHYRM ||| ||||||||||||||||||| |||||||||||||||||||||| ||||||| ||||||| KLG..GLSMSVKEVSGKVFLQCQE.........WKKGKEELGNMRQLDLGAIYDD..GTYTCQR.ENVNSTL -------110-------120-------130-------140-------150-------160-------170--