Binary complex of African Swine Fever Virus Pol X with MgdGTP
MLTLIQGKKI VNHLRSRLAF EYNGQLIKIL SKNIVAVGSL RREEKMLNDV DLLIIVPEKK LLKHVLPNIR IKGLSFSVKV CGERKCVLFI EWEKKTYQLD LFTALAEEKP YAIFHFTGPV SYLIRIRAAL KKKNYKLNQY GLFKNQTLVP LKITTEKELI KELGFTYRIP KKRL
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 94.6 % (2117 of 2238) | 96.5 % (1138 of 1179) | 91.6 % (803 of 877) | 96.7 % (176 of 182) |
Backbone | 97.5 % (1006 of 1032) | 98.9 % (346 of 350) | 95.9 % (493 of 514) | 99.4 % (167 of 168) |
Sidechain | 93.1 % (1277 of 1372) | 95.5 % (792 of 829) | 90.0 % (476 of 529) | 64.3 % (9 of 14) |
Aromatic | 78.8 % (126 of 160) | 97.5 % (78 of 80) | 59.5 % (47 of 79) | 100.0 % (1 of 1) |
Methyl | 99.6 % (245 of 246) | 99.2 % (122 of 123) | 100.0 % (123 of 123) |
1. entity 1
MLTLIQGKKI VNHLRSRLAF EYNGQLIKIL SKNIVAVGSL RREEKMLNDV DLLIIVPEKK LLKHVLPNIR IKGLSFSVKV CGERKCVLFI EWEKKTYQLD LFTALAEEKP YAIFHFTGPV SYLIRIRAAL KKKNYKLNQY GLFKNQTLVP LKITTEKELI KELGFTYRIP KKRLSolvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | African Swine Fever Virus Pol X | [U-100% 13C; U-100% 15N] | 0.5 mM | |
2 | 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE | [U-100% 13C; U-100% 15N] | 5 mM | |
3 | MG2 | natural abundance | 10 mM | |
4 | DTT | [U-100% 2H] | 10 mM | |
5 | Borate | natural abundance | 50 mM | |
6 | potassium chloride | natural abundance | 50 mM |
Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | African Swine Fever Virus Pol X | [U-13C; U-15N; U-2H] | 0.5 mM | |
8 | 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE | natural abundance | 5 mM | |
9 | MG2 | natural abundance | 10 mM | |
10 | DTT | [U-100% 2H] | 10 mM | |
11 | Borate | natural abundance | 50 mM | |
12 | potassium chloride | 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 | 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 |
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 - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | African Swine Fever Virus Pol X | [U-100% 13C; U-100% 15N] | 0.5 mM | |
2 | 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE | [U-100% 13C; U-100% 15N] | 5 mM | |
3 | MG2 | natural abundance | 10 mM | |
4 | DTT | [U-100% 2H] | 10 mM | |
5 | Borate | natural abundance | 50 mM | |
6 | potassium chloride | natural abundance | 50 mM |
Bruker Avance - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | African Swine Fever Virus Pol X | [U-100% 13C; U-100% 15N] | 0.5 mM | |
2 | 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE | [U-100% 13C; U-100% 15N] | 5 mM | |
3 | MG2 | natural abundance | 10 mM | |
4 | DTT | [U-100% 2H] | 10 mM | |
5 | Borate | natural abundance | 50 mM | |
6 | potassium chloride | natural abundance | 50 mM |
Bruker Avance - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | African Swine Fever Virus Pol X | [U-13C; U-15N; U-2H] | 0.5 mM | |
8 | 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE | natural abundance | 5 mM | |
9 | MG2 | natural abundance | 10 mM | |
10 | DTT | [U-100% 2H] | 10 mM | |
11 | Borate | natural abundance | 50 mM | |
12 | potassium chloride | natural abundance | 50 mM |
Bruker Avance - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | African Swine Fever Virus Pol X | [U-13C; U-15N; U-2H] | 0.5 mM | |
8 | 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE | natural abundance | 5 mM | |
9 | MG2 | natural abundance | 10 mM | |
10 | DTT | [U-100% 2H] | 10 mM | |
11 | Borate | natural abundance | 50 mM | |
12 | potassium chloride | natural abundance | 50 mM |
Bruker Avance - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | African Swine Fever Virus Pol X | [U-13C; U-15N; U-2H] | 0.5 mM | |
8 | 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE | natural abundance | 5 mM | |
9 | MG2 | natural abundance | 10 mM | |
10 | DTT | [U-100% 2H] | 10 mM | |
11 | Borate | natural abundance | 50 mM | |
12 | potassium chloride | natural abundance | 50 mM |
Bruker Avance - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | African Swine Fever Virus Pol X | [U-100% 13C; U-100% 15N] | 0.5 mM | |
2 | 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE | [U-100% 13C; U-100% 15N] | 5 mM | |
3 | MG2 | natural abundance | 10 mM | |
4 | DTT | [U-100% 2H] | 10 mM | |
5 | Borate | natural abundance | 50 mM | |
6 | potassium chloride | natural abundance | 50 mM |
Bruker Avance - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | African Swine Fever Virus Pol X | [U-100% 13C; U-100% 15N] | 0.5 mM | |
2 | 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE | [U-100% 13C; U-100% 15N] | 5 mM | |
3 | MG2 | natural abundance | 10 mM | |
4 | DTT | [U-100% 2H] | 10 mM | |
5 | Borate | natural abundance | 50 mM | |
6 | potassium chloride | natural abundance | 50 mM |
Bruker Avance - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | African Swine Fever Virus Pol X | [U-100% 13C; U-100% 15N] | 0.5 mM | |
2 | 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE | [U-100% 13C; U-100% 15N] | 5 mM | |
3 | MG2 | natural abundance | 10 mM | |
4 | DTT | [U-100% 2H] | 10 mM | |
5 | Borate | natural abundance | 50 mM | |
6 | potassium chloride | natural abundance | 50 mM |
Bruker Avance - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | African Swine Fever Virus Pol X | [U-100% 13C; U-100% 15N] | 0.5 mM | |
2 | 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE | [U-100% 13C; U-100% 15N] | 5 mM | |
3 | MG2 | natural abundance | 10 mM | |
4 | DTT | [U-100% 2H] | 10 mM | |
5 | Borate | natural abundance | 50 mM | |
6 | potassium chloride | natural abundance | 50 mM |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints, RDC restraints | combined_18934_2m2u.nef |
Input source #2: Coordindates | 2m2u.cif |
Diamagnetism of the molecular assembly | False (excluding Oxygen atoms) |
Whether the assembly has a disulfide bond | None |
Whether the assembly has a other bond | True (see coodinates for details) |
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)
Ptnr_site_1 | Ptnr_site_2 | Redox_state_prediction_1 | Redox_state_prediction_2 | Distance (Ã…) |
---|---|---|---|---|
2:1:DGT:O2B | 3:2:MG:MG | unknown | unknown | n/a |
1:51:ASP:OD1 | 3:2:MG:MG | unknown | unknown | n/a |
2:1:DGT:O3A | 3:2:MG:MG | unknown | unknown | n/a |
1:49:ASP:OD2 | 3:2:MG:MG | unknown | unknown | n/a |
2:1:DGT:O1A | 3:1:MG:MG | unknown | unknown | n/a |
1:51:ASP:OD1 | 3:1:MG:MG | unknown | unknown | n/a |
1:49:ASP:OD1 | 3:2:MG:MG | unknown | unknown | n/a |
Non-standard residues
Chain_ID | Seq_ID | Comp_ID | Chem_comp_name | Experimental evidences |
---|---|---|---|---|
B | 1 | MG | MAGNESIUM ION | None |
B | 2 | MG | MAGNESIUM ION | None |
C | 1 | DGT | 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE | Distance restraints, Torsion angle restraints, RDC restraints |
Sequence alignments
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MLTLIQGKKIVNHLRSRLAFEYNGQLIKILSKNIVAVGSLRREEKMLNDVDLLIIVPEKKLLKHVLPNIRIKGLSFSVKVCGERKCVLFIEWEKKTYQLD |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MLTLIQGKKIVNHLRSRLAFEYNGQLIKILSKNIVAVGSLRREEKMLNDVDLLIIVPEKKLLKHVLPNIRIKGLSFSVKVCGERKCVLFIEWEKKTYQLD -------110-------120-------130-------140-------150-------160-------170---- LFTALAEEKPYAIFHFTGPVSYLIRIRAALKKKNYKLNQYGLFKNQTLVPLKITTEKELIKELGFTYRIPKKRL |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| LFTALAEEKPYAIFHFTGPVSYLIRIRAALKKKNYKLNQYGLFKNQTLVPLKITTEKELIKELGFTYRIPKKRL
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 174 | 0 | 0 | 100.0 |
Content subtype: combined_18934_2m2u.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MLTLIQGKKIVNHLRSRLAFEYNGQLIKILSKNIVAVGSLRREEKMLNDVDLLIIVPEKKLLKHVLPNIRIKGLSFSVKVCGERKCVLFIEWEKKTYQLD |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MLTLIQGKKIVNHLRSRLAFEYNGQLIKILSKNIVAVGSLRREEKMLNDVDLLIIVPEKKLLKHVLPNIRIKGLSFSVKVCGERKCVLFIEWEKKTYQLD -------110-------120-------130-------140-------150-------160-------170---- LFTALAEEKPYAIFHFTGPVSYLIRIRAALKKKNYKLNQYGLFKNQTLVPLKITTEKELIKELGFTYRIPKKRL |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| LFTALAEEKPYAIFHFTGPVSYLIRIRAALKKKNYKLNQYGLFKNQTLVPLKITTEKELIKELGFTYRIPKKRL
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 1179 | 1135 | 96.3 |
13C chemical shifts | 877 | 796 | 90.8 |
15N chemical shifts | 192 | 180 | 93.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 350 | 349 | 99.7 |
13C chemical shifts | 348 | 323 | 92.8 |
15N chemical shifts | 168 | 167 | 99.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 829 | 786 | 94.8 |
13C chemical shifts | 529 | 473 | 89.4 |
15N chemical shifts | 24 | 13 | 54.2 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 125 | 123 | 98.4 |
13C chemical shifts | 125 | 123 | 98.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 80 | 78 | 97.5 |
13C chemical shifts | 79 | 47 | 59.5 |
15N chemical shifts | 1 | 1 | 100.0 |
Covalent bonds
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MLTLIQGKKIVNHLRSRLAFEYNGQLIKILSKNIVAVGSLRREEKMLNDVDLLIIVPEKKLLKHVLPNIRIKGLSFSVKVCGERKCVLFIEWEKKTYQLD |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MLTLIQGKKIVNHLRSRLAFEYNGQLIKILSKNIVAVGSLRREEKMLNDVDLLIIVPEKKLLKHVLPNIRIKGLSFSVKVCGERKCVLFIEWEKKTYQLD -------110-------120-------130-------140-------150-------160-------170---- LFTALAEEKPYAIFHFTGPVSYLIRIRAALKKKNYKLNQYGLFKNQTLVPLKITTEKELIKELGFTYRIPKKRL |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| LFTALAEEKPYAIFHFTGPVSYLIRIRAALKKKNYKLNQYGLFKNQTLVPLKITTEKELIKELGFTYRIPKKRL
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MLTLIQGKKIVNHLRSRLAFEYNGQLIKILSKNIVAVGSLRREEKMLNDVDLLIIVPEKKLLKHVLPNIRIKGLSFSVKVCGERKCVLFIEWEKKTYQLD ||||||||||||||||||||| | | | | | ||| || | ||||||| ||| ||| | | | | | | |||||||| | |||| .LTLIQGKKIVNHLRSRLAFEY..Q.I.I...N.V.VGS..RE...L..VDLLIIV.EKK.LKH...N.R....S.S.K.C...KCVLFIEW..K.YQLD --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110-------120-------130-------140-------150-------160-------170---- LFTALAEEKPYAIFHFTGPVSYLIRIRAALKKKNYKLNQYGLFKNQTLVPLKITTEKELIKELGFTYRIPKKRL || ||| |||||||||| ||||||||||||||| | | ||||| | | |||||||||| || || LF.ALA.EKPYAIFHFT..VSYLIRIRAALKKKN.K.N..GLFKN.T.V.....TEKELIKELG....IP.KR -------110-------120-------130-------140-------150-------160-------170---
- X | X
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MLTLIQGKKIVNHLRSRLAFEYNGQLIKILSKNIVAVGSLRREEKMLNDVDLLIIVPEKKLLKHVLPNIRIKGLSFSVKVCGERKCVLFIEWEKKTYQLD |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MLTLIQGKKIVNHLRSRLAFEYNGQLIKILSKNIVAVGSLRREEKMLNDVDLLIIVPEKKLLKHVLPNIRIKGLSFSVKVCGERKCVLFIEWEKKTYQLD --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110-------120-------130-------140-------150-------160-------170---- LFTALAEEKPYAIFHFTGPVSYLIRIRAALKKKNYKLNQYGLFKNQTLVPLKITTEKELIKELGFTYRIPKKRL ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| LFTALAEEKPYAIFHFTGPVSYLIRIRAALKKKNYKLNQYGLFKNQTLVPLKITTEKELIKELGFTYRIPKKR -------110-------120-------130-------140-------150-------160-------170---
- X | X
RDC restraints
- X | X