Solution structure of the MLKL N-terminal domain
GSPGISGGGG GILENLKHII TLGQVIHKRC EEMKYCKKQC RRLGHRVLGL IKPLEMLQDQ GKRSVPSEKL TTAMNRFKAA LEEANGEIEK FSNRSNICRF LTASQDKILF KDVNRKLSDV WKELSLLLQV EQRMPVSPIS QGASWAQEDQ QDADEDRRAF QMLRRD
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 93.2 % (1843 of 1978) | 92.7 % (973 of 1050) | 93.8 % (701 of 747) | 93.4 % (169 of 181) |
Backbone | 92.5 % (912 of 986) | 90.9 % (309 of 340) | 93.4 % (453 of 485) | 93.2 % (150 of 161) |
Sidechain | 94.2 % (1079 of 1145) | 93.5 % (664 of 710) | 95.4 % (396 of 415) | 95.0 % (19 of 20) |
Aromatic | 91.5 % (86 of 94) | 93.6 % (44 of 47) | 88.9 % (40 of 45) | 100.0 % (2 of 2) |
Methyl | 97.6 % (162 of 166) | 97.6 % (81 of 83) | 97.6 % (81 of 83) |
1. entity
GSPGISGGGG GILENLKHII TLGQVIHKRC EEMKYCKKQC RRLGHRVLGL IKPLEMLQDQ GKRSVPSEKL TTAMNRFKAA LEEANGEIEK FSNRSNICRF LTASQDKILF KDVNRKLSDV WKELSLLLQV EQRMPVSPIS QGASWAQEDQ QDADEDRRAF QMLRRDSolvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 7.0 (±.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-99% 13C; U-99% 15N] | 1.5 (±0.1) mM | |
2 | HEPES | natural abundance | 20 (±1.0) mM | |
3 | sodium chloride | natural abundance | 100 (±5.0) mM | |
4 | TCEP | natural abundance | 2 (±0.1) mM | |
5 | H2O | natural abundance | 95 % | |
6 | D2O | natural abundance | 5 % |
Solvent system 100% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 7.0 (±.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | entity | [U-99% 15N] | 1.5 (±0.1) mM | |
8 | HEPES | natural abundance | 20 (±1.0) mM | |
9 | sodium chloride | natural abundance | 100 (±5.0) mM | |
10 | TCEP | natural abundance | 2 (±0.1) mM | |
11 | D2O | natural abundance | 100 % |
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 |
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 |
Varian INOVA - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 7.0 (±.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-99% 13C; U-99% 15N] | 1.5 (±0.1) mM | |
2 | HEPES | natural abundance | 20 (±1.0) mM | |
3 | sodium chloride | natural abundance | 100 (±5.0) mM | |
4 | TCEP | natural abundance | 2 (±0.1) mM | |
5 | H2O | natural abundance | 95 % | |
6 | D2O | natural abundance | 5 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 7.0 (±.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-99% 13C; U-99% 15N] | 1.5 (±0.1) mM | |
2 | HEPES | natural abundance | 20 (±1.0) mM | |
3 | sodium chloride | natural abundance | 100 (±5.0) mM | |
4 | TCEP | natural abundance | 2 (±0.1) mM | |
5 | H2O | natural abundance | 95 % | |
6 | D2O | natural abundance | 5 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 7.0 (±.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-99% 13C; U-99% 15N] | 1.5 (±0.1) mM | |
2 | HEPES | natural abundance | 20 (±1.0) mM | |
3 | sodium chloride | natural abundance | 100 (±5.0) mM | |
4 | TCEP | natural abundance | 2 (±0.1) mM | |
5 | H2O | natural abundance | 95 % | |
6 | D2O | natural abundance | 5 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 7.0 (±.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-99% 13C; U-99% 15N] | 1.5 (±0.1) mM | |
2 | HEPES | natural abundance | 20 (±1.0) mM | |
3 | sodium chloride | natural abundance | 100 (±5.0) mM | |
4 | TCEP | natural abundance | 2 (±0.1) mM | |
5 | H2O | natural abundance | 95 % | |
6 | D2O | natural abundance | 5 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 7.0 (±.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-99% 13C; U-99% 15N] | 1.5 (±0.1) mM | |
2 | HEPES | natural abundance | 20 (±1.0) mM | |
3 | sodium chloride | natural abundance | 100 (±5.0) mM | |
4 | TCEP | natural abundance | 2 (±0.1) mM | |
5 | H2O | natural abundance | 95 % | |
6 | D2O | natural abundance | 5 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 7.0 (±.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-99% 13C; U-99% 15N] | 1.5 (±0.1) mM | |
2 | HEPES | natural abundance | 20 (±1.0) mM | |
3 | sodium chloride | natural abundance | 100 (±5.0) mM | |
4 | TCEP | natural abundance | 2 (±0.1) mM | |
5 | H2O | natural abundance | 95 % | |
6 | D2O | natural abundance | 5 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 7.0 (±.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-99% 13C; U-99% 15N] | 1.5 (±0.1) mM | |
2 | HEPES | natural abundance | 20 (±1.0) mM | |
3 | sodium chloride | natural abundance | 100 (±5.0) mM | |
4 | TCEP | natural abundance | 2 (±0.1) mM | |
5 | H2O | natural abundance | 95 % | |
6 | D2O | natural abundance | 5 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 7.0 (±.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-99% 13C; U-99% 15N] | 1.5 (±0.1) mM | |
2 | HEPES | natural abundance | 20 (±1.0) mM | |
3 | sodium chloride | natural abundance | 100 (±5.0) mM | |
4 | TCEP | natural abundance | 2 (±0.1) mM | |
5 | H2O | natural abundance | 95 % | |
6 | D2O | natural abundance | 5 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 7.0 (±.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-99% 13C; U-99% 15N] | 1.5 (±0.1) mM | |
2 | HEPES | natural abundance | 20 (±1.0) mM | |
3 | sodium chloride | natural abundance | 100 (±5.0) mM | |
4 | TCEP | natural abundance | 2 (±0.1) mM | |
5 | H2O | natural abundance | 95 % | |
6 | D2O | natural abundance | 5 % |
Varian INOVA - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 7.0 (±.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-99% 13C; U-99% 15N] | 1.5 (±0.1) mM | |
2 | HEPES | natural abundance | 20 (±1.0) mM | |
3 | sodium chloride | natural abundance | 100 (±5.0) mM | |
4 | TCEP | natural abundance | 2 (±0.1) mM | |
5 | H2O | natural abundance | 95 % | |
6 | D2O | natural abundance | 5 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 7.0 (±.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-99% 13C; U-99% 15N] | 1.5 (±0.1) mM | |
2 | HEPES | natural abundance | 20 (±1.0) mM | |
3 | sodium chloride | natural abundance | 100 (±5.0) mM | |
4 | TCEP | natural abundance | 2 (±0.1) mM | |
5 | H2O | natural abundance | 95 % | |
6 | D2O | natural abundance | 5 % |
Varian INOVA - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 7.0 (±.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-99% 13C; U-99% 15N] | 1.5 (±0.1) mM | |
2 | HEPES | natural abundance | 20 (±1.0) mM | |
3 | sodium chloride | natural abundance | 100 (±5.0) mM | |
4 | TCEP | natural abundance | 2 (±0.1) mM | |
5 | H2O | natural abundance | 95 % | |
6 | D2O | natural abundance | 5 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 7.0 (±.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-99% 13C; U-99% 15N] | 1.5 (±0.1) mM | |
2 | HEPES | natural abundance | 20 (±1.0) mM | |
3 | sodium chloride | natural abundance | 100 (±5.0) mM | |
4 | TCEP | natural abundance | 2 (±0.1) mM | |
5 | H2O | natural abundance | 95 % | |
6 | D2O | natural abundance | 5 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 7.0 (±.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-99% 13C; U-99% 15N] | 1.5 (±0.1) mM | |
2 | HEPES | natural abundance | 20 (±1.0) mM | |
3 | sodium chloride | natural abundance | 100 (±5.0) mM | |
4 | TCEP | natural abundance | 2 (±0.1) mM | |
5 | H2O | natural abundance | 95 % | |
6 | D2O | natural abundance | 5 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 7.0 (±.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | entity | [U-99% 15N] | 1.5 (±0.1) mM | |
8 | HEPES | natural abundance | 20 (±1.0) mM | |
9 | sodium chloride | natural abundance | 100 (±5.0) mM | |
10 | TCEP | natural abundance | 2 (±0.1) mM | |
11 | D2O | natural abundance | 100 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 7.0 (±.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | entity | [U-99% 15N] | 1.5 (±0.1) mM | |
8 | HEPES | natural abundance | 20 (±1.0) mM | |
9 | sodium chloride | natural abundance | 100 (±5.0) mM | |
10 | TCEP | natural abundance | 2 (±0.1) mM | |
11 | D2O | natural abundance | 100 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 7.0 (±.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | entity | [U-99% 15N] | 1.5 (±0.1) mM | |
8 | HEPES | natural abundance | 20 (±1.0) mM | |
9 | sodium chloride | natural abundance | 100 (±5.0) mM | |
10 | TCEP | natural abundance | 2 (±0.1) mM | |
11 | D2O | natural abundance | 100 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_25135_2msv.nef |
Input source #2: Coordindates | 2msv.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-------- GSPGISGGGGGILENLKHIITLGQVIHKRCEEMKYCKKQCRRLGHRVLGLIKPLEMLQDQGKRSVPSEKLTTAMNRFKAALEEANGEIEKFSNRSNICRF |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GSPGISGGGGGILENLKHIITLGQVIHKRCEEMKYCKKQCRRLGHRVLGLIKPLEMLQDQGKRSVPSEKLTTAMNRFKAALEEANGEIEKFSNRSNICRF --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 90-------100-------110-------120-------130-------140-------150---- LTASQDKILFKDVNRKLSDVWKELSLLLQVEQRMPVSPISQGASWAQEDQQDADEDRRAFQMLRRD |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| LTASQDKILFKDVNRKLSDVWKELSLLLQVEQRMPVSPISQGASWAQEDQQDADEDRRAFQMLRRD -------110-------120-------130-------140-------150-------160------
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 166 | 0 | 0 | 100.0 |
Content subtype: combined_25135_2msv.nef
Assigned chemical shifts
--------------------10--------20--------30--------40--------50--------60--------70--------80-------- GSPGISGGGGGILENLKHIITLGQVIHKRCEEMKYCKKQCRRLGHRVLGLIKPLEMLQDQGKRSVPSEKLTTAMNRFKAALEEANGEIEKFSNRSNICRF |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ............LENLKHIITLGQVIHKRCEEMKYCKKQCRRLGHRVLGLIKPLEMLQDQGKRSVPSEKLTTAMNRFKAALEEANGEIEKFSNRSNICRF 90-------100-------110-------120-------130-------140-------150---- LTASQDKILFKDVNRKLSDVWKELSLLLQVEQRMPVSPISQGASWAQEDQQDADEDRRAFQMLRRD |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| LTASQDKILFKDVNRKLSDVWKELSLLLQVEQRMPVSPISQGASWAQEDQQDADEDRRAFQMLRRD
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 1050 | 967 | 92.1 |
13C chemical shifts | 747 | 690 | 92.4 |
15N chemical shifts | 195 | 169 | 86.7 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 340 | 308 | 90.6 |
13C chemical shifts | 332 | 298 | 89.8 |
15N chemical shifts | 161 | 149 | 92.5 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 710 | 659 | 92.8 |
13C chemical shifts | 415 | 392 | 94.5 |
15N chemical shifts | 34 | 20 | 58.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 88 | 84 | 95.5 |
13C chemical shifts | 88 | 84 | 95.5 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 47 | 44 | 93.6 |
13C chemical shifts | 45 | 40 | 88.9 |
15N chemical shifts | 2 | 2 | 100.0 |
Distance restraints
--------------------10--------20--------30--------40--------50--------60--------70--------80-------- GSPGISGGGGGILENLKHIITLGQVIHKRCEEMKYCKKQCRRLGHRVLGLIKPLEMLQDQGKRSVPSEKLTTAMNRFKAALEEANGEIEKFSNRSNICRF |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ............LENLKHIITLGQVIHKRCEEMKYCKKQCRRLGHRVLGLIKPLEMLQDQGKRSVPSEKLTTAMNRFKAALEEANGEIEKFSNRSNICRF 90-------100-------110-------120-------130-------140-------150---- LTASQDKILFKDVNRKLSDVWKELSLLLQVEQRMPVSPISQGASWAQEDQQDADEDRRAFQMLRRD |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| LTASQDKILFKDVNRKLSDVWKELSLLLQVEQRMPVSPISQGASWAQEDQQDADEDRRAFQMLRRD
--------------------10--------20--------30--------40--------50--------60--------70--------80-------- GSPGISGGGGGILENLKHIITLGQVIHKRCEEMKYCKKQCRRLGHRVLGLIKPLEMLQDQGKRSVPSEKLTTAMNRFKAALEEANGEIEKFSNRSNICRF | ||| |||||||||||| |||||||||||||||| | | | ||||||||||||||||||||| ..............N.KHI.TLGQVIHKRCEE...CKKQCRRLGHRVLGLI.P...L..........E.LTTAMNRFKAALEEANGEIEK.......... --------------------10--------20--------30--------40--------50--------60--------70--------80-------- 90-------100-------110-------120-------130-------140-------150---- LTASQDKILFKDVNRKLSDVWKELSLLLQVEQRMPVSPISQGASWAQEDQQDADEDRRAFQMLRRD || |||||||||||||||| || |||||||||||||||| .........FK.VNRKLSDVWKELSLLL..EQ...........SWAQEDQQDADEDRRA 90-------100-------110-------120-------130-------140-------
Dihedral angle restraints
--------------------10--------20--------30--------40--------50--------60--------70--------80-------- GSPGISGGGGGILENLKHIITLGQVIHKRCEEMKYCKKQCRRLGHRVLGLIKPLEMLQDQGKRSVPSEKLTTAMNRFKAALEEANGEIEKFSNRSNICRF ||||||||||||||||||||| |||||||||||||||||||||||| ||||||||||||||||||||||||||||||||||| ............LENLKHIITLGQVIHKRCEEM..CKKQCRRLGHRVLGLIKPLEMLQD......PSEKLTTAMNRFKAALEEANGEIEKFSNRSNICRF --------------------10--------20--------30--------40--------50--------60--------70--------80-------- 90-------100-------110-------120-------130-------140-------150---- LTASQDKILFKDVNRKLSDVWKELSLLLQVEQRMPVSPISQGASWAQEDQQDADEDRRAFQMLRRD |||||| ||||||||||||||||||||||||||| ||||||||||||||||||||| LTASQD...FKDVNRKLSDVWKELSLLLQVEQRMPV.....GASWAQEDQQDADEDRRAFQM 90-------100-------110-------120-------130-------140-------150