Solution structure of human interleukin-33
GSSITGISPI TEYLASLSTY NDQSITFALE DESYEIYVED LKKDEKKDKV LLSYYESQHP SNESGDGVDG KMLMVTLSPT KDFWLHANNK EHSVELHKCE KPLPDQAFFV LHNMHSNCVS FECKTDPGVF IGVKDNHLAL IKVDSSENLC TENILFKLSE T
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 86.1 % (1610 of 1871) | 90.4 % (874 of 967) | 79.2 % (583 of 736) | 91.1 % (153 of 168) |
Backbone | 83.5 % (797 of 954) | 94.7 % (306 of 323) | 71.4 % (340 of 476) | 97.4 % (151 of 155) |
Sidechain | 89.8 % (962 of 1071) | 88.2 % (568 of 644) | 94.7 % (392 of 414) | 15.4 % (2 of 13) |
Aromatic | 86.1 % (136 of 158) | 92.4 % (73 of 79) | 79.5 % (62 of 78) | 100.0 % (1 of 1) |
Methyl | 97.6 % (164 of 168) | 95.2 % (80 of 84) | 100.0 % (84 of 84) |
1. human interleukin-33
GSSITGISPI TEYLASLSTY NDQSITFALE DESYEIYVED LKKDEKKDKV LLSYYESQHP SNESGDGVDG KMLMVTLSPT KDFWLHANNK EHSVELHKCE KPLPDQAFFV LHNMHSNCVS FECKTDPGVF IGVKDNHLAL IKVDSSENLC TENILFKLSE TSolvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 308 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Interleukin-33 | [U-100% 15N] | 1 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 100 mM | |
4 | beta-mercaptoethanol | natural abundance | 5 mM | |
5 | H2O | natural abundance | 95 % | |
6 | D2O | natural abundance | 5 % |
Solvent system 100% D2O, Pressure 1 atm, Temperature 308 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | Interleukin-33 | natural abundance | 1 mM | |
8 | sodium phosphate | natural abundance | 20 mM | |
9 | sodium chloride | natural abundance | 100 mM | |
10 | beta-mercaptoethanol | [U-100% 2H] | 5 mM | |
11 | D2O | natural abundance | 100 % |
Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 308 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
12 | Interleukin-33 | [U-100% 13C; U-100% 15N] | 1 mM | |
13 | sodium phosphate | natural abundance | 20 mM | |
14 | sodium chloride | natural abundance | 100 mM | |
15 | beta-mercaptoethanol | natural abundance | 5 mM | |
16 | H2O | natural abundance | 95 % | |
17 | D2O | natural abundance | 5 % |
Solvent system 100% D2O, Pressure 1 atm, Temperature 308 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
18 | Interleukin-33 | [U-100% 13C; U-100% 15N] | 1 mM | |
19 | sodium phosphate | natural abundance | 20 mM | |
20 | sodium chloride | natural abundance | 100 mM | |
21 | beta-mercaptoethanol | [U-100% 2H] | 5 mM | |
22 | D2O | natural abundance | 100 % |
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 |
Bruker DRX - 600 MHz cryogenic triple-resonance probe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 308 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Interleukin-33 | [U-100% 15N] | 1 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 100 mM | |
4 | beta-mercaptoethanol | natural abundance | 5 mM | |
5 | H2O | natural abundance | 95 % | |
6 | D2O | natural abundance | 5 % |
Bruker DRX - 600 MHz cryogenic triple-resonance probe
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 308 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
18 | Interleukin-33 | [U-100% 13C; U-100% 15N] | 1 mM | |
19 | sodium phosphate | natural abundance | 20 mM | |
20 | sodium chloride | natural abundance | 100 mM | |
21 | beta-mercaptoethanol | [U-100% 2H] | 5 mM | |
22 | D2O | natural abundance | 100 % |
Bruker DRX - 600 MHz cryogenic triple-resonance probe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 308 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Interleukin-33 | [U-100% 15N] | 1 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 100 mM | |
4 | beta-mercaptoethanol | natural abundance | 5 mM | |
5 | H2O | natural abundance | 95 % | |
6 | D2O | natural abundance | 5 % |
Bruker DRX - 600 MHz cryogenic triple-resonance probe
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 308 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | Interleukin-33 | natural abundance | 1 mM | |
8 | sodium phosphate | natural abundance | 20 mM | |
9 | sodium chloride | natural abundance | 100 mM | |
10 | beta-mercaptoethanol | [U-100% 2H] | 5 mM | |
11 | D2O | natural abundance | 100 % |
Bruker DRX - 600 MHz cryogenic triple-resonance probe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 308 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
12 | Interleukin-33 | [U-100% 13C; U-100% 15N] | 1 mM | |
13 | sodium phosphate | natural abundance | 20 mM | |
14 | sodium chloride | natural abundance | 100 mM | |
15 | beta-mercaptoethanol | natural abundance | 5 mM | |
16 | H2O | natural abundance | 95 % | |
17 | D2O | natural abundance | 5 % |
Bruker DRX - 600 MHz cryogenic triple-resonance probe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 308 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
12 | Interleukin-33 | [U-100% 13C; U-100% 15N] | 1 mM | |
13 | sodium phosphate | natural abundance | 20 mM | |
14 | sodium chloride | natural abundance | 100 mM | |
15 | beta-mercaptoethanol | natural abundance | 5 mM | |
16 | H2O | natural abundance | 95 % | |
17 | D2O | natural abundance | 5 % |
Bruker DRX - 600 MHz cryogenic triple-resonance probe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 308 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
12 | Interleukin-33 | [U-100% 13C; U-100% 15N] | 1 mM | |
13 | sodium phosphate | natural abundance | 20 mM | |
14 | sodium chloride | natural abundance | 100 mM | |
15 | beta-mercaptoethanol | natural abundance | 5 mM | |
16 | H2O | natural abundance | 95 % | |
17 | D2O | natural abundance | 5 % |
Bruker DRX - 600 MHz cryogenic triple-resonance probe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 308 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
12 | Interleukin-33 | [U-100% 13C; U-100% 15N] | 1 mM | |
13 | sodium phosphate | natural abundance | 20 mM | |
14 | sodium chloride | natural abundance | 100 mM | |
15 | beta-mercaptoethanol | natural abundance | 5 mM | |
16 | H2O | natural abundance | 95 % | |
17 | D2O | natural abundance | 5 % |
Bruker DRX - 600 MHz cryogenic triple-resonance probe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 308 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
12 | Interleukin-33 | [U-100% 13C; U-100% 15N] | 1 mM | |
13 | sodium phosphate | natural abundance | 20 mM | |
14 | sodium chloride | natural abundance | 100 mM | |
15 | beta-mercaptoethanol | natural abundance | 5 mM | |
16 | H2O | natural abundance | 95 % | |
17 | D2O | natural abundance | 5 % |
Bruker DRX - 600 MHz cryogenic triple-resonance probe
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 308 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
18 | Interleukin-33 | [U-100% 13C; U-100% 15N] | 1 mM | |
19 | sodium phosphate | natural abundance | 20 mM | |
20 | sodium chloride | natural abundance | 100 mM | |
21 | beta-mercaptoethanol | [U-100% 2H] | 5 mM | |
22 | D2O | natural abundance | 100 % |
Bruker DRX - 600 MHz cryogenic triple-resonance probe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 308 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Interleukin-33 | [U-100% 15N] | 1 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 100 mM | |
4 | beta-mercaptoethanol | natural abundance | 5 mM | |
5 | H2O | natural abundance | 95 % | |
6 | D2O | natural abundance | 5 % |
Bruker DRX - 600 MHz cryogenic triple-resonance probe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 308 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
12 | Interleukin-33 | [U-100% 13C; U-100% 15N] | 1 mM | |
13 | sodium phosphate | natural abundance | 20 mM | |
14 | sodium chloride | natural abundance | 100 mM | |
15 | beta-mercaptoethanol | natural abundance | 5 mM | |
16 | H2O | natural abundance | 95 % | |
17 | D2O | natural abundance | 5 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_16317_2kll.nef |
Input source #2: Coordindates | 2kll.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
0--------10--------20--------30--------40--------50--------60--------70--------80--------90-------10 GSSITGISPITEYLASLSTYNDQSITFALEDESYEIYVEDLKKDEKKDKVLLSYYESQHPSNESGDGVDGKMLMVTLSPTKDFWLHANNKEHSVELHKCE |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GSSITGISPITEYLASLSTYNDQSITFALEDESYEIYVEDLKKDEKKDKVLLSYYESQHPSNESGDGVDGKMLMVTLSPTKDFWLHANNKEHSVELHKCE --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 0-------110-------120-------130-------140-------150-------160 KPLPDQAFFVLHNMHSNCVSFECKTDPGVFIGVKDNHLALIKVDSSENLCTENILFKLSET ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| KPLPDQAFFVLHNMHSNCVSFECKTDPGVFIGVKDNHLALIKVDSSENLCTENILFKLSET -------110-------120-------130-------140-------150-------160-
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 161 | 0 | 0 | 100.0 |
Content subtype: combined_16317_2kll.nef
Assigned chemical shifts
0--------10--------20--------30--------40--------50--------60--------70--------80--------90-------10 GSSITGISPITEYLASLSTYNDQSITFALEDESYEIYVEDLKKDEKKDKVLLSYYESQHPSNESGDGVDGKMLMVTLSPTKDFWLHANNKEHSVELHKCE ||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ||||||||||||||||||||||||||||||||||||||| ...ITGISPITEYLASLSTYNDQSITFALEDESYEIYVEDLKKDEKKDKVLLSYYESQHP.NESGDGVDGKMLMVTLSPTKDFWLHANNKEHSVELHKCE 0-------110-------120-------130-------140-------150-------160 KPLPDQAFFVLHNMHSNCVSFECKTDPGVFIGVKDNHLALIKVDSSENLCTENILFKLSET ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| KPLPDQAFFVLHNMHSNCVSFECKTDPGVFIGVKDNHLALIKVDSSENLCTENILFKLSET
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
18 | THR | HG1 | 6.008 |
77 | SER | HG | 4.437 |
79 | THR | HG1 | 4.427 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 967 | 869 | 89.9 |
13C chemical shifts | 736 | 548 | 74.5 |
15N chemical shifts | 168 | 151 | 89.9 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 323 | 309 | 95.7 |
13C chemical shifts | 322 | 155 | 48.1 |
15N chemical shifts | 155 | 150 | 96.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 644 | 560 | 87.0 |
13C chemical shifts | 414 | 393 | 94.9 |
15N chemical shifts | 13 | 1 | 7.7 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 87 | 87 | 100.0 |
13C chemical shifts | 87 | 87 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 79 | 72 | 91.1 |
13C chemical shifts | 78 | 62 | 79.5 |
15N chemical shifts | 1 | 1 | 100.0 |
Distance restraints
0--------10--------20--------30--------40--------50--------60--------70--------80--------90-------10 GSSITGISPITEYLASLSTYNDQSITFALEDESYEIYVEDLKKDEKKDKVLLSYYESQHPSNESGDGVDGKMLMVTLSPTKDFWLHANNKEHSVELHKCE ||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ||||||||||||||||||||||||||||||||||||||| ...ITGISPITEYLASLSTYNDQSITFALEDESYEIYVEDLKKDEKKDKVLLSYYESQHP.NESGDGVDGKMLMVTLSPTKDFWLHANNKEHSVELHKCE 0-------110-------120-------130-------140-------150-------160 KPLPDQAFFVLHNMHSNCVSFECKTDPGVFIGVKDNHLALIKVDSSENLCTENILFKLSET ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| KPLPDQAFFVLHNMHSNCVSFECKTDPGVFIGVKDNHLALIKVDSSENLCTENILFKLSET
Dihedral angle restraints
0--------10--------20--------30--------40--------50--------60--------70--------80--------90-------10 GSSITGISPITEYLASLSTYNDQSITFALEDESYEIYVEDLKKDEKKDKVLLSYYESQHPSNESGDGVDGKMLMVTLSPTKDFWLHANNKEHSVELHKCE ||||||||||||||||||||||||||||||||||||||| ||||||||||||| |||||||||||||||||||||||||||||| ..SITGISPITEYLASLSTYNDQSITFALEDESYEIYVEDL......DKVLLSYYESQHP..........KMLMVTLSPTKDFWLHANNKEHSVELHKCE 0-------110-------120-------130-------140-------150-------160 KPLPDQAFFVLHNMHSNCVSFECKTDPGVFIGVKDNHLALIKVDSSENLCTENILFKLSET |||||||||||||||||||||||||||||||||||||||||||| ||| ||||||||||| KPLPDQAFFVLHNMHSNCVSFECKTDPGVFIGVKDNHLALIKVD.SEN..TENILFKLSET