Solution structure of domain III (DIII)of Zika virus Envelope protein
MDKLRLKGVS YSLCTAAFTF TKIPAETLHG TVTVEVQYAG TDGPCKVPAQ MAVDMQTLTP VGRLITANPV ITESTENSKM MLELDPPFGD SYIVIGVGEK KITHHWHRSG STIGK
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 91.3 % (1184 of 1297) | 89.6 % (597 of 666) | 92.3 % (477 of 517) | 96.5 % (110 of 114) |
Backbone | 96.0 % (649 of 676) | 95.3 % (222 of 233) | 96.1 % (322 of 335) | 97.2 % (105 of 108) |
Sidechain | 86.9 % (631 of 726) | 85.2 % (369 of 433) | 89.5 % (257 of 287) | 83.3 % (5 of 6) |
Aromatic | 79.3 % (65 of 82) | 80.5 % (33 of 41) | 80.0 % (32 of 40) | 0.0 % (0 of 1) |
Methyl | 93.7 % (133 of 142) | 94.4 % (67 of 71) | 93.0 % (66 of 71) |
1. entity 1
MDKLRLKGVS YSLCTAAFTF TKIPAETLHG TVTVEVQYAG TDGPCKVPAQ MAVDMQTLTP VGRLITANPV ITESTENSKM MLELDPPFGD SYIVIGVGEK KITHHWHRSG STIGKSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 6.0, Details 800 uM 15N,13C ZIKA Envelope DIII, 20 mM sodium phosphate, 50 mM sodium chloride, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | ZIKA Envelope DIII | [U-15N; U-13C] | 800 uM | |
2 | sodium chloride | natural abundance | 50 mM | |
3 | sodium phosphate | natural abundance | 20 mM |
Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 6.0, Details 400 uM 2H,13C,15N ZIKA Envelope DIII, 20 mM sodium phosphate, 50 mM sodium chloride, 440 uM ZKA190 Fab, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
4 | ZIKA Envelope DIII | [U-2H; U-15N; U-13C] | 400 (±10.0) uM | |
5 | ZKA190 Fab | natural abundance | 440 (±10.0) uM | |
6 | sodium chloride | natural abundance | 50 (±1.0) mM | |
7 | sodium phosphate | natural abundance | 20 (±1.0) mM |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | water | protons | 4.73 ppm | internal | indirect | 0.2514495 |
1H | water | protons | 4.73 ppm | internal | direct | 1.0 |
15N | water | protons | 4.73 ppm | internal | indirect | 0.101329 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | water | protons | 4.73 ppm | internal | indirect | 0.2514495 |
1H | water | protons | 4.73 ppm | internal | direct | 1.0 |
15N | water | protons | 4.73 ppm | internal | indirect | 0.101329 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | water | protons | 4.73 ppm | internal | indirect | 0.2514495 |
1H | water | protons | 4.73 ppm | internal | direct | 1.0 |
15N | water | protons | 4.73 ppm | internal | indirect | 0.101329 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | water | protons | 4.73 ppm | internal | indirect | 0.2514495 |
1H | water | protons | 4.73 ppm | internal | direct | 1.0 |
15N | water | protons | 4.73 ppm | internal | indirect | 0.101329 |
Bruker AV-4 - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 6.0, Details 800 uM 15N,13C ZIKA Envelope DIII, 20 mM sodium phosphate, 50 mM sodium chloride, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | ZIKA Envelope DIII | [U-15N; U-13C] | 800 uM | |
2 | sodium chloride | natural abundance | 50 mM | |
3 | sodium phosphate | natural abundance | 20 mM |
Bruker Avance - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 6.0, Details 400 uM 2H,13C,15N ZIKA Envelope DIII, 20 mM sodium phosphate, 50 mM sodium chloride, 440 uM ZKA190 Fab, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
4 | ZIKA Envelope DIII | [U-2H; U-15N; U-13C] | 400 (±10.0) uM | |
5 | ZKA190 Fab | natural abundance | 440 (±10.0) uM | |
6 | sodium chloride | natural abundance | 50 (±1.0) mM | |
7 | sodium phosphate | natural abundance | 20 (±1.0) mM |
Bruker Avance - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 6.0, Details 800 uM 15N,13C ZIKA Envelope DIII, 20 mM sodium phosphate, 50 mM sodium chloride, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | ZIKA Envelope DIII | [U-15N; U-13C] | 800 uM | |
2 | sodium chloride | natural abundance | 50 mM | |
3 | sodium phosphate | natural abundance | 20 mM |
Bruker Avance - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 6.0, Details 800 uM 15N,13C ZIKA Envelope DIII, 20 mM sodium phosphate, 50 mM sodium chloride, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | ZIKA Envelope DIII | [U-15N; U-13C] | 800 uM | |
2 | sodium chloride | natural abundance | 50 mM | |
3 | sodium phosphate | natural abundance | 20 mM |
Bruker Avance - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 6.0, Details 800 uM 15N,13C ZIKA Envelope DIII, 20 mM sodium phosphate, 50 mM sodium chloride, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | ZIKA Envelope DIII | [U-15N; U-13C] | 800 uM | |
2 | sodium chloride | natural abundance | 50 mM | |
3 | sodium phosphate | natural abundance | 20 mM |
Bruker Avance - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 6.0, Details 400 uM 2H,13C,15N ZIKA Envelope DIII, 20 mM sodium phosphate, 50 mM sodium chloride, 440 uM ZKA190 Fab, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
4 | ZIKA Envelope DIII | [U-2H; U-15N; U-13C] | 400 (±10.0) uM | |
5 | ZKA190 Fab | natural abundance | 440 (±10.0) uM | |
6 | sodium chloride | natural abundance | 50 (±1.0) mM | |
7 | sodium phosphate | natural abundance | 20 (±1.0) mM |
Bruker Avance - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 6.0, Details 800 uM 15N,13C ZIKA Envelope DIII, 20 mM sodium phosphate, 50 mM sodium chloride, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | ZIKA Envelope DIII | [U-15N; U-13C] | 800 uM | |
2 | sodium chloride | natural abundance | 50 mM | |
3 | sodium phosphate | natural abundance | 20 mM |
Bruker Avance - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 6.0, Details 800 uM 15N,13C ZIKA Envelope DIII, 20 mM sodium phosphate, 50 mM sodium chloride, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | ZIKA Envelope DIII | [U-15N; U-13C] | 800 uM | |
2 | sodium chloride | natural abundance | 50 mM | |
3 | sodium phosphate | natural abundance | 20 mM |
Bruker Avance - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 6.0, Details 800 uM 15N,13C ZIKA Envelope DIII, 20 mM sodium phosphate, 50 mM sodium chloride, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | ZIKA Envelope DIII | [U-15N; U-13C] | 800 uM | |
2 | sodium chloride | natural abundance | 50 mM | |
3 | sodium phosphate | natural abundance | 20 mM |
Bruker Avance - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 6.0, Details 800 uM 15N,13C ZIKA Envelope DIII, 20 mM sodium phosphate, 50 mM sodium chloride, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | ZIKA Envelope DIII | [U-15N; U-13C] | 800 uM | |
2 | sodium chloride | natural abundance | 50 mM | |
3 | sodium phosphate | natural abundance | 20 mM |
Bruker Avance - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 6.0, Details 800 uM 15N,13C ZIKA Envelope DIII, 20 mM sodium phosphate, 50 mM sodium chloride, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | ZIKA Envelope DIII | [U-15N; U-13C] | 800 uM | |
2 | sodium chloride | natural abundance | 50 mM | |
3 | sodium phosphate | natural abundance | 20 mM |
Bruker Avance - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 6.0, Details 800 uM 15N,13C ZIKA Envelope DIII, 20 mM sodium phosphate, 50 mM sodium chloride, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | ZIKA Envelope DIII | [U-15N; U-13C] | 800 uM | |
2 | sodium chloride | natural abundance | 50 mM | |
3 | sodium phosphate | natural abundance | 20 mM |
Bruker Avance - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 6.0, Details 400 uM 2H,13C,15N ZIKA Envelope DIII, 20 mM sodium phosphate, 50 mM sodium chloride, 440 uM ZKA190 Fab, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
4 | ZIKA Envelope DIII | [U-2H; U-15N; U-13C] | 400 (±10.0) uM | |
5 | ZKA190 Fab | natural abundance | 440 (±10.0) uM | |
6 | sodium chloride | natural abundance | 50 (±1.0) mM | |
7 | sodium phosphate | natural abundance | 20 (±1.0) mM |
Bruker Avance - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 6.0, Details 800 uM 15N,13C ZIKA Envelope DIII, 20 mM sodium phosphate, 50 mM sodium chloride, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | ZIKA Envelope DIII | [U-15N; U-13C] | 800 uM | |
2 | sodium chloride | natural abundance | 50 mM | |
3 | sodium phosphate | natural abundance | 20 mM |
Bruker Avance - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 6.0, Details 800 uM 15N,13C ZIKA Envelope DIII, 20 mM sodium phosphate, 50 mM sodium chloride, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | ZIKA Envelope DIII | [U-15N; U-13C] | 800 uM | |
2 | sodium chloride | natural abundance | 50 mM | |
3 | sodium phosphate | natural abundance | 20 mM |
Bruker Avance - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 6.0, Details 800 uM 15N,13C ZIKA Envelope DIII, 20 mM sodium phosphate, 50 mM sodium chloride, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | ZIKA Envelope DIII | [U-15N; U-13C] | 800 uM | |
2 | sodium chloride | natural abundance | 50 mM | |
3 | sodium phosphate | natural abundance | 20 mM |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints | combined_34167_5omz.nef |
Input source #2: Coordindates | 5omz.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-------100 MDKLRLKGVSYSLCTAAFTFTKIPAETLHGTVTVEVQYAGTDGPCKVPAQMAVDMQTLTPVGRLITANPVITESTENSKMMLELDPPFGDSYIVIGVGEK |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MDKLRLKGVSYSLCTAAFTFTKIPAETLHGTVTVEVQYAGTDGPCKVPAQMAVDMQTLTPVGRLITANPVITESTENSKMMLELDPPFGDSYIVIGVGEK -------110----- KITHHWHRSGSTIGK ||||||||||||||| KITHHWHRSGSTIGK
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 115 | 0 | 0 | 100.0 |
Content subtype: combined_34167_5omz.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MDKLRLKGVSYSLCTAAFTFTKIPAETLHGTVTVEVQYAGTDGPCKVPAQMAVDMQTLTPVGRLITANPVITESTENSKMMLELDPPFGDSYIVIGVGEK |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MDKLRLKGVSYSLCTAAFTFTKIPAETLHGTVTVEVQYAGTDGPCKVPAQMAVDMQTLTPVGRLITANPVITESTENSKMMLELDPPFGDSYIVIGVGEK -------110----- KITHHWHRSGSTIGK ||||||||||||||| KITHHWHRSGSTIGK
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 666 | 587 | 88.1 |
13C chemical shifts | 517 | 474 | 91.7 |
15N chemical shifts | 117 | 110 | 94.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 233 | 222 | 95.3 |
13C chemical shifts | 230 | 214 | 93.0 |
15N chemical shifts | 108 | 105 | 97.2 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 433 | 365 | 84.3 |
13C chemical shifts | 287 | 260 | 90.6 |
15N chemical shifts | 9 | 5 | 55.6 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 76 | 67 | 88.2 |
13C chemical shifts | 76 | 66 | 86.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 41 | 32 | 78.0 |
13C chemical shifts | 40 | 32 | 80.0 |
15N chemical shifts | 1 | 0 | 0.0 |
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MDKLRLKGVSYSLCTAAFTFTKIPAETLHGTVTVEVQYAGTDGPCKVPAQMAVDMQTLTPVGRLITANPVITESTENSKMMLELDPPFGDSYIVIGVGEK ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ...LRLKGVSYSLCTAAFTFTKIPAETLHGTVTVEVQYAGTDGPCKVPAQMAVDMQTLTPVGRLITANPVITESTENSKMMLELDPPFGDSYIVIGVGEK -------110----- KITHHWHRSGSTIGK ||||||||| ||||| KITHHWHRS.STIGK