3D NMR solution structure of NLRP3 PYD
MASTRCKLAR YLEDLEDVDL KKFKMHLEDY PPQKGCIPLP RGQTEKADHV DLATLMIDFN GEEKAWAMAV WIFAAINRRD LYEKAKRDEP K
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 81.8 % (901 of 1102) | 88.6 % (515 of 581) | 70.2 % (301 of 429) | 92.4 % (85 of 92) |
Backbone | 82.1 % (440 of 536) | 96.7 % (174 of 180) | 67.4 % (182 of 270) | 97.7 % (84 of 86) |
Sidechain | 82.0 % (536 of 654) | 83.5 % (335 of 401) | 81.0 % (200 of 247) | 16.7 % (1 of 6) |
Aromatic | 70.9 % (61 of 86) | 69.8 % (30 of 43) | 75.6 % (31 of 41) | 0.0 % (0 of 2) |
Methyl | 100.0 % (90 of 90) | 100.0 % (45 of 45) | 100.0 % (45 of 45) |
1. entity
MASTRCKLAR YLEDLEDVDL KKFKMHLEDY PPQKGCIPLP RGQTEKADHV DLATLMIDFN GEEKAWAMAV WIFAAINRRD LYEKAKRDEP KSolvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 3.6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-13C; U-15N] | 100.0 ~ 200.0 uM | |
2 | TCEP | [U-2H] | 5 mM | |
3 | sodium azide | natural abundance | 100 uM | |
4 | H2O | natural abundance | 95 % | |
5 | D2O | natural abundance | 5 % |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
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 |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
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 |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | na | indirect | 0.1013291 |
Bruker Avance - 600 MHz Cryoprobe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 3.6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-13C; U-15N] | 100.0 ~ 200.0 uM | |
2 | TCEP | [U-2H] | 5 mM | |
3 | sodium azide | natural abundance | 100 uM | |
4 | H2O | natural abundance | 95 % | |
5 | D2O | natural abundance | 5 % |
Bruker Avance - 600 MHz Cryoprobe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 3.6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-13C; U-15N] | 100.0 ~ 200.0 uM | |
2 | TCEP | [U-2H] | 5 mM | |
3 | sodium azide | natural abundance | 100 uM | |
4 | H2O | natural abundance | 95 % | |
5 | D2O | natural abundance | 5 % |
Bruker Avance - 600 MHz Cryoprobe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 3.6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-13C; U-15N] | 100.0 ~ 200.0 uM | |
2 | TCEP | [U-2H] | 5 mM | |
3 | sodium azide | natural abundance | 100 uM | |
4 | H2O | natural abundance | 95 % | |
5 | D2O | natural abundance | 5 % |
Bruker Avance - 600 MHz Cryoprobe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 3.6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-13C; U-15N] | 100.0 ~ 200.0 uM | |
2 | TCEP | [U-2H] | 5 mM | |
3 | sodium azide | natural abundance | 100 uM | |
4 | H2O | natural abundance | 95 % | |
5 | D2O | natural abundance | 5 % |
Bruker Avance - 600 MHz Cryoprobe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 3.6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-13C; U-15N] | 100.0 ~ 200.0 uM | |
2 | TCEP | [U-2H] | 5 mM | |
3 | sodium azide | natural abundance | 100 uM | |
4 | H2O | natural abundance | 95 % | |
5 | D2O | natural abundance | 5 % |
Bruker Avance - 600 MHz Cryoprobe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 3.6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-13C; U-15N] | 100.0 ~ 200.0 uM | |
2 | TCEP | [U-2H] | 5 mM | |
3 | sodium azide | natural abundance | 100 uM | |
4 | H2O | natural abundance | 95 % | |
5 | D2O | natural abundance | 5 % |
Bruker Avance - 600 MHz Cryoprobe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 3.6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-13C; U-15N] | 100.0 ~ 200.0 uM | |
2 | TCEP | [U-2H] | 5 mM | |
3 | sodium azide | natural abundance | 100 uM | |
4 | H2O | natural abundance | 95 % | |
5 | D2O | natural abundance | 5 % |
Bruker Avance - 600 MHz Cryoprobe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 3.6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-13C; U-15N] | 100.0 ~ 200.0 uM | |
2 | TCEP | [U-2H] | 5 mM | |
3 | sodium azide | natural abundance | 100 uM | |
4 | H2O | natural abundance | 95 % | |
5 | D2O | natural abundance | 5 % |
Bruker Avance - 600 MHz Avance III
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 3.6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-13C; U-15N] | 100.0 ~ 200.0 uM | |
2 | TCEP | [U-2H] | 5 mM | |
3 | sodium azide | natural abundance | 100 uM | |
4 | H2O | natural abundance | 95 % | |
5 | D2O | natural abundance | 5 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_25943_2naq.nef |
Input source #2: Coordindates | 2naq.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- MASTRCKLARYLEDLEDVDLKKFKMHLEDYPPQKGCIPLPRGQTEKADHVDLATLMIDFNGEEKAWAMAVWIFAAINRRDLYEKAKRDEPK ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MASTRCKLARYLEDLEDVDLKKFKMHLEDYPPQKGCIPLPRGQTEKADHVDLATLMIDFNGEEKAWAMAVWIFAAINRRDLYEKAKRDEPK
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 91 | 0 | 0 | 100.0 |
Content subtype: combined_25943_2naq.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90- MASTRCKLARYLEDLEDVDLKKFKMHLEDYPPQKGCIPLPRGQTEKADHVDLATLMIDFNGEEKAWAMAVWIFAAINRRDLYEKAKRDEPK ||||||||||||||||||||||||||||| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .ASTRCKLARYLEDLEDVDLKKFKMHLEDY.PQKGCIPLPRGQTEKADHVDLATLMIDFNGEEKAWAMAVWIFAAINRRDLYEKAKRDEPK
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 581 | 518 | 89.2 |
13C chemical shifts | 429 | 289 | 67.4 |
15N chemical shifts | 98 | 84 | 85.7 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 180 | 176 | 97.8 |
13C chemical shifts | 182 | 89 | 48.9 |
15N chemical shifts | 86 | 84 | 97.7 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 401 | 342 | 85.3 |
13C chemical shifts | 247 | 200 | 81.0 |
15N chemical shifts | 12 | 0 | 0.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 49 | 48 | 98.0 |
13C chemical shifts | 49 | 46 | 93.9 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 43 | 31 | 72.1 |
13C chemical shifts | 41 | 31 | 75.6 |
15N chemical shifts | 2 | 0 | 0.0 |
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90- MASTRCKLARYLEDLEDVDLKKFKMHLEDYPPQKGCIPLPRGQTEKADHVDLATLMIDFNGEEKAWAMAVWIFAAINRRDLYEKAKRDEPK |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .ASTRCKLARYLEDLEDVDLKKFKMHLEDYPPQKGCIPLPRGQTEKADHVDLATLMIDFNGEEKAWAMAVWIFAAINRRDLYEKAKRDEPK
--------10--------20--------30--------40--------50--------60--------70--------80--------90- MASTRCKLARYLEDLEDVDLKKFKMHLEDYPPQKGCIPLPRGQTEKADHVDLATLMIDFNGEEKAWAMAVWIFAAINRRDLYEKAKRDEPK |||||||||| ||||||||||| | | ||||||||||| ||||||||||| | |||||||| ...TRCKLARYLE...DVDLKKFKMHL.............R...E...HVDLATLMIDF..EEKAWAMAVWI.A....RDLYEKAK --------10--------20--------30--------40--------50--------60--------70--------80------
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90- MASTRCKLARYLEDLEDVDLKKFKMHLEDYPPQKGCIPLPRGQTEKADHVDLATLMIDFNGEEKAWAMAVWIFAAINRRDLYEKAKRDEPK ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MASTRCKLARYLEDLEDVDLKKFKMHLEDYPPQKGCIPLPRGQTEKADHVDLATLMIDFNGEEKAWAMAVWIFAAINRRDLYEKAKRDEPK