Solution NMR Structure of the C-terminal Headpiece Domain of Villin 4 from A.thaliana, the First Non-Vertebrate Headpiece Structure
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 76.1 % (606 of 796) | 68.1 % (286 of 420) | 82.1 % (257 of 313) | 100.0 % (63 of 63) |
Backbone | 95.7 % (354 of 370) | 95.1 % (117 of 123) | 94.7 % (178 of 188) | 100.0 % (59 of 59) |
Sidechain | 63.9 % (312 of 488) | 56.9 % (169 of 297) | 74.3 % (139 of 187) | 100.0 % (4 of 4) |
Aromatic | 75.6 % (68 of 90) | 75.6 % (34 of 45) | 75.0 % (33 of 44) | 100.0 % (1 of 1) |
Methyl | 79.6 % (43 of 54) | 81.5 % (22 of 27) | 77.8 % (21 of 27) |
1. entity 1
LPAHPYDRLK TTSTDPVSDI DVTRREAYLS SEEFKEKFGM TKEAFYKLPK WKQNKFKMAV QLFSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8, Details 1.0 mM atVHP, 20.0 mM PIPES, 50 mM sodium chloride, 0.01 % sodium azide, 90% H2O/10% D2O.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PIPES | none | 20.0 mM | |
2 | atVHP | none | 1.0 mM | |
3 | sodium azide | none | 0.01 % | |
4 | sodium chloride | none | 50 mM |
Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8, Details 1.0 mM atVHP, 20.0 mM PIPES, 50 mM sodium chloride, 0.01 % sodium azide, 90% H2O/10% D2O.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
5 | PIPES | none | 20.0 mM | |
6 | atVHP | none | 1.0 mM | |
7 | sodium azide | none | 0.01 % | |
8 | sodium chloride | none | 50 mM |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl carbon | 43.0 ppm | internal | indirect | 1.0 |
1H | water | protons | 4.78 ppm | internal | direct | 1.0 |
15N | DSS | nitrogen | 117.5 ppm | internal | indirect | 1.0 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl carbon | 43.0 ppm | internal | indirect | 1.0 |
1H | water | protons | 4.78 ppm | internal | direct | 1.0 |
15N | DSS | nitrogen | 117.5 ppm | internal | indirect | 1.0 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl carbon | 43.0 ppm | internal | indirect | 1.0 |
1H | water | protons | 4.78 ppm | internal | direct | 1.0 |
15N | DSS | nitrogen | 117.5 ppm | internal | indirect | 1.0 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl carbon | 43.0 ppm | internal | indirect | 1.0 |
1H | water | protons | 4.78 ppm | internal | direct | 1.0 |
15N | DSS | nitrogen | 117.5 ppm | internal | indirect | 1.0 |
Bruker AvanceIII - 500 MHz TCI probe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8, Details 1.0 mM atVHP, 20.0 mM PIPES, 50 mM sodium chloride, 0.01 % sodium azide, 90% H2O/10% D2O.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PIPES | none | 20.0 mM | |
2 | atVHP | none | 1.0 mM | |
3 | sodium azide | none | 0.01 % | |
4 | sodium chloride | none | 50 mM |
Bruker AvanceIII - 600 MHz TCI probe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8, Details 1.0 mM atVHP, 20.0 mM PIPES, 50 mM sodium chloride, 0.01 % sodium azide, 90% H2O/10% D2O.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PIPES | none | 20.0 mM | |
2 | atVHP | none | 1.0 mM | |
3 | sodium azide | none | 0.01 % | |
4 | sodium chloride | none | 50 mM |
Bruker AvanceIII - 850 MHz TCI probe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8, Details 1.0 mM atVHP, 20.0 mM PIPES, 50 mM sodium chloride, 0.01 % sodium azide, 90% H2O/10% D2O.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PIPES | none | 20.0 mM | |
2 | atVHP | none | 1.0 mM | |
3 | sodium azide | none | 0.01 % | |
4 | sodium chloride | none | 50 mM |
Bruker AvanceIII - 850 MHz TCI probe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8, Details 1.0 mM atVHP, 20.0 mM PIPES, 50 mM sodium chloride, 0.01 % sodium azide, 90% H2O/10% D2O.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PIPES | none | 20.0 mM | |
2 | atVHP | none | 1.0 mM | |
3 | sodium azide | none | 0.01 % | |
4 | sodium chloride | none | 50 mM |
Bruker AvanceIII - 850 MHz TCI probe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8, Details 1.0 mM atVHP, 20.0 mM PIPES, 50 mM sodium chloride, 0.01 % sodium azide, 90% H2O/10% D2O.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PIPES | none | 20.0 mM | |
2 | atVHP | none | 1.0 mM | |
3 | sodium azide | none | 0.01 % | |
4 | sodium chloride | none | 50 mM |
Bruker AvanceIII - 850 MHz TCI probe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8, Details 1.0 mM atVHP, 20.0 mM PIPES, 50 mM sodium chloride, 0.01 % sodium azide, 90% H2O/10% D2O.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PIPES | none | 20.0 mM | |
2 | atVHP | none | 1.0 mM | |
3 | sodium azide | none | 0.01 % | |
4 | sodium chloride | none | 50 mM |
Bruker AvanceIII - 850 MHz TCI probe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8, Details 1.0 mM atVHP, 20.0 mM PIPES, 50 mM sodium chloride, 0.01 % sodium azide, 90% H2O/10% D2O.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PIPES | none | 20.0 mM | |
2 | atVHP | none | 1.0 mM | |
3 | sodium azide | none | 0.01 % | |
4 | sodium chloride | none | 50 mM |
Bruker AvanceIII - 850 MHz TCI probe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8, Details 1.0 mM atVHP, 20.0 mM PIPES, 50 mM sodium chloride, 0.01 % sodium azide, 90% H2O/10% D2O.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PIPES | none | 20.0 mM | |
2 | atVHP | none | 1.0 mM | |
3 | sodium azide | none | 0.01 % | |
4 | sodium chloride | none | 50 mM |
Bruker AvanceIII - 850 MHz TCI probe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8, Details 1.0 mM atVHP, 20.0 mM PIPES, 50 mM sodium chloride, 0.01 % sodium azide, 90% H2O/10% D2O.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PIPES | none | 20.0 mM | |
2 | atVHP | none | 1.0 mM | |
3 | sodium azide | none | 0.01 % | |
4 | sodium chloride | none | 50 mM |
Bruker AvanceIII - 850 MHz TCI probe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8, Details 1.0 mM atVHP, 20.0 mM PIPES, 50 mM sodium chloride, 0.01 % sodium azide, 90% H2O/10% D2O.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PIPES | none | 20.0 mM | |
2 | atVHP | none | 1.0 mM | |
3 | sodium azide | none | 0.01 % | |
4 | sodium chloride | none | 50 mM |
Bruker AvanceIII - 850 MHz TCI probe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8, Details 1.0 mM atVHP, 20.0 mM PIPES, 50 mM sodium chloride, 0.01 % sodium azide, 90% H2O/10% D2O.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PIPES | none | 20.0 mM | |
2 | atVHP | none | 1.0 mM | |
3 | sodium azide | none | 0.01 % | |
4 | sodium chloride | none | 50 mM |
Bruker AvanceIII - 850 MHz TCI probe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8, Details 1.0 mM atVHP, 20.0 mM PIPES, 50 mM sodium chloride, 0.01 % sodium azide, 90% H2O/10% D2O.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PIPES | none | 20.0 mM | |
2 | atVHP | none | 1.0 mM | |
3 | sodium azide | none | 0.01 % | |
4 | sodium chloride | none | 50 mM |
Bruker AvanceIII - 600 MHz TCI probe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8, Details 1.0 mM atVHP, 20.0 mM PIPES, 50 mM sodium chloride, 0.01 % sodium azide, 90% H2O/10% D2O.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PIPES | none | 20.0 mM | |
2 | atVHP | none | 1.0 mM | |
3 | sodium azide | none | 0.01 % | |
4 | sodium chloride | none | 50 mM |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_30289_5vnt.nef |
Input source #2: Coordindates | 5vnt.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
20-------30--------40--------50--------60--------70--------80-- LPAHPYDRLKTTSTDPVSDIDVTRREAYLSSEEFKEKFGMTKEAFYKLPKWKQNKFKMAVQLF ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| LPAHPYDRLKTTSTDPVSDIDVTRREAYLSSEEFKEKFGMTKEAFYKLPKWKQNKFKMAVQLF --------10--------20--------30--------40--------50--------60---
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 63 | 0 | 0 | 100.0 |
Content subtype: combined_30289_5vnt.nef
Assigned chemical shifts
20-------30--------40--------50--------60--------70--------80-- LPAHPYDRLKTTSTDPVSDIDVTRREAYLSSEEFKEKFGMTKEAFYKLPKWKQNKFKMAVQLF ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| LPAHPYDRLKTTSTDPVSDIDVTRREAYLSSEEFKEKFGMTKEAFYKLPKWKQNKFKMAVQLF
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
24 | PRO | N | 134.493 |
35 | PRO | N | 136.548 |
68 | PRO | N | 134.361 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 420 | 279 | 66.4 |
13C chemical shifts | 313 | 253 | 80.8 |
15N chemical shifts | 66 | 63 | 95.5 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 123 | 115 | 93.5 |
13C chemical shifts | 126 | 117 | 92.9 |
15N chemical shifts | 59 | 59 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 297 | 164 | 55.2 |
13C chemical shifts | 187 | 136 | 72.7 |
15N chemical shifts | 7 | 4 | 57.1 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 29 | 20 | 69.0 |
13C chemical shifts | 29 | 19 | 65.5 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 45 | 34 | 75.6 |
13C chemical shifts | 44 | 33 | 75.0 |
15N chemical shifts | 1 | 1 | 100.0 |
Distance restraints
20-------30--------40--------50--------60--------70--------80-- LPAHPYDRLKTTSTDPVSDIDVTRREAYLSSEEFKEKFGMTKEAFYKLPKWKQNKFKMAVQLF |||||||||||||||||||||||||||||||||||||||||||||| ||||||||||||||| .PAHPYDRLKTTSTDPVSDIDVTRREAYLSSEEFKEKFGMTKEAFYK.PKWKQNKFKMAVQLF
Dihedral angle restraints
20-------30--------40--------50--------60--------70--------80-- LPAHPYDRLKTTSTDPVSDIDVTRREAYLSSEEFKEKFGMTKEAFYKLPKWKQNKFKMAVQLF ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| LPAHPYDRLKTTSTDPVSDIDVTRREAYLSSEEFKEKFGMTKEAFYKLPKWKQNKFKMAVQLF