STIL binding to Polo-box 3 of PLK4 regulates centriole duplication - NMR solution structure of human Polo-box 3
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 47.3 % (485 of 1025) | 25.3 % (134 of 529) | 68.2 % (270 of 396) | 81.0 % (81 of 100) |
Backbone | 75.8 % (394 of 520) | 47.5 % (85 of 179) | 89.5 % (230 of 257) | 94.0 % (79 of 84) |
Sidechain | 28.0 % (164 of 586) | 14.0 % (49 of 350) | 51.4 % (113 of 220) | 12.5 % (2 of 16) |
Aromatic | 4.3 % (4 of 92) | 4.3 % (2 of 46) | 0.0 % (0 of 44) | 100.0 % (2 of 2) |
Methyl | 79.0 % (79 of 100) | 76.0 % (38 of 50) | 82.0 % (41 of 50) |
1. entity
GSAQLLKSVF VKNVGWATQL TSGAVWVQFN DGSQLVVQAG VSSISYTSPN GQTTRYGENE KLPDYIKQKL QCLSSILLMF SNPTPNFHSolvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293.15 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PLK4-PB3 | [U-2H; U-13C; U-15N] | protein | 0.6 ~ 1.2 uM |
2 | MOPS | natural abundance | buffer | 20 mM |
3 | sodium chloride | natural abundance | salt | 30 mM |
4 | TCEP | natural abundance | 2 mM | |
5 | H2O | natural abundance | solvent | 95 % |
6 | D2O | [U-2H] | solvent | 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 - 700 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293.15 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PLK4-PB3 | [U-2H; U-13C; U-15N] | protein | 0.6 ~ 1.2 uM |
2 | MOPS | natural abundance | buffer | 20 mM |
3 | sodium chloride | natural abundance | salt | 30 mM |
4 | TCEP | natural abundance | 2 mM | |
5 | H2O | natural abundance | solvent | 95 % |
6 | D2O | [U-2H] | solvent | 5 % |
Bruker Avance - 700 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293.15 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PLK4-PB3 | [U-2H; U-13C; U-15N] | protein | 0.6 ~ 1.2 uM |
2 | MOPS | natural abundance | buffer | 20 mM |
3 | sodium chloride | natural abundance | salt | 30 mM |
4 | TCEP | natural abundance | 2 mM | |
5 | H2O | natural abundance | solvent | 95 % |
6 | D2O | [U-2H] | solvent | 5 % |
Bruker Avance - 700 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293.15 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PLK4-PB3 | [U-2H; U-13C; U-15N] | protein | 0.6 ~ 1.2 uM |
2 | MOPS | natural abundance | buffer | 20 mM |
3 | sodium chloride | natural abundance | salt | 30 mM |
4 | TCEP | natural abundance | 2 mM | |
5 | H2O | natural abundance | solvent | 95 % |
6 | D2O | [U-2H] | solvent | 5 % |
Bruker Avance - 700 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293.15 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PLK4-PB3 | [U-2H; U-13C; U-15N] | protein | 0.6 ~ 1.2 uM |
2 | MOPS | natural abundance | buffer | 20 mM |
3 | sodium chloride | natural abundance | salt | 30 mM |
4 | TCEP | natural abundance | 2 mM | |
5 | H2O | natural abundance | solvent | 95 % |
6 | D2O | [U-2H] | solvent | 5 % |
Bruker Avance - 700 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293.15 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PLK4-PB3 | [U-2H; U-13C; U-15N] | protein | 0.6 ~ 1.2 uM |
2 | MOPS | natural abundance | buffer | 20 mM |
3 | sodium chloride | natural abundance | salt | 30 mM |
4 | TCEP | natural abundance | 2 mM | |
5 | H2O | natural abundance | solvent | 95 % |
6 | D2O | [U-2H] | solvent | 5 % |
Bruker Avance - 700 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293.15 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | PLK4-PB3 | [U-2H; U-15N; ILV(methyl)-13C,1H] | protein | 0.6 ~ 1.2 uM |
8 | MOPS | natural abundance | buffer | 20 mM |
9 | sodium chloride | natural abundance | salt | 30 mM |
10 | TCEP | natural abundance | 2 mM | |
11 | H2O | natural abundance | solvent | 95 % |
12 | D2O | [U-2H] | solvent | 5 % |
Bruker Avance - 700 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293.15 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | PLK4-PB3 | [U-2H; U-15N; ILV(methyl)-13C,1H] | protein | 0.6 ~ 1.2 uM |
8 | MOPS | natural abundance | buffer | 20 mM |
9 | sodium chloride | natural abundance | salt | 30 mM |
10 | TCEP | natural abundance | 2 mM | |
11 | H2O | natural abundance | solvent | 95 % |
12 | D2O | [U-2H] | solvent | 5 % |
Bruker Avance - 700 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293.15 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
13 | PLK4-PB3 | [U-2H; U-13C; U-15N; ILV(methyl)-1H] | protein | 1.2 uM |
14 | MOPS | natural abundance | buffer | 20 mM |
15 | sodium chloride | natural abundance | salt | 30 mM |
16 | TCEP | natural abundance | 2 mM | |
17 | H2O | natural abundance | solvent | 95 % |
18 | D2O | [U-2H] | solvent | 5 % |
Bruker Avance - 700 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293.15 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
13 | PLK4-PB3 | [U-2H; U-13C; U-15N; ILV(methyl)-1H] | protein | 1.2 uM |
14 | MOPS | natural abundance | buffer | 20 mM |
15 | sodium chloride | natural abundance | salt | 30 mM |
16 | TCEP | natural abundance | 2 mM | |
17 | H2O | natural abundance | solvent | 95 % |
18 | D2O | [U-2H] | solvent | 5 % |
Bruker Avance - 700 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293.15 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
19 | PLK4-PB3 | [U-2H; U-15N] | protein | 0.6 uM |
20 | MOPS | natural abundance | buffer | 20 mM |
21 | sodium chloride | natural abundance | salt | 30 mM |
22 | TCEP | natural abundance | 2 mM | |
23 | H2O | natural abundance | solvent | 95 % |
24 | D2O | [U-2H] | solvent | 5 % |
Bruker Avance - 700 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293.15 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
19 | PLK4-PB3 | [U-2H; U-15N] | protein | 0.6 uM |
20 | MOPS | natural abundance | buffer | 20 mM |
21 | sodium chloride | natural abundance | salt | 30 mM |
22 | TCEP | natural abundance | 2 mM | |
23 | H2O | natural abundance | solvent | 95 % |
24 | D2O | [U-2H] | solvent | 5 % |
Bruker Avance - 700 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293.15 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
13 | PLK4-PB3 | [U-2H; U-13C; U-15N; ILV(methyl)-1H] | protein | 1.2 uM |
14 | MOPS | natural abundance | buffer | 20 mM |
15 | sodium chloride | natural abundance | salt | 30 mM |
16 | TCEP | natural abundance | 2 mM | |
17 | H2O | natural abundance | solvent | 95 % |
18 | D2O | [U-2H] | solvent | 5 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_25552_2n19.nef |
Input source #2: Coordindates | 2n19.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
-----890-------900-------910-------920-------930-------940-------950-------960-------970 GSAQLLKSVFVKNVGWATQLTSGAVWVQFNDGSQLVVQAGVSSISYTSPNGQTTRYGENEKLPDYIKQKLQCLSSILLMFSNPTPNFH |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GSAQLLKSVFVKNVGWATQLTSGAVWVQFNDGSQLVVQAGVSSISYTSPNGQTTRYGENEKLPDYIKQKLQCLSSILLMFSNPTPNFH --------10--------20--------30--------40--------50--------60--------70--------80--------
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 88 | 0 | 0 | 100.0 |
Content subtype: combined_25552_2n19.nef
Assigned chemical shifts
-----890-------900-------910-------920-------930-------940-------950-------960-------970 GSAQLLKSVFVKNVGWATQLTSGAVWVQFNDGSQLVVQAGVSSISYTSPNGQTTRYGENEKLPDYIKQKLQCLSSILLMFSNPTPNFH ||||||||||||||||||||||||||||||||||||||||||||| |||||||||||| |||||||||||||||||||||||| ...QLLKSVFVKNVGWATQLTSGAVWVQFNDGSQLVVQAGVSSISYTS..GQTTRYGENEKL..YIKQKLQCLSSILLMFSNPTPNFH
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
967 | PRO | N | 106.0565 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 529 | 118 | 22.3 |
13C chemical shifts | 396 | 266 | 67.2 |
15N chemical shifts | 101 | 81 | 80.2 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 179 | 79 | 44.1 |
13C chemical shifts | 176 | 156 | 88.6 |
15N chemical shifts | 84 | 79 | 94.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 350 | 39 | 11.1 |
13C chemical shifts | 220 | 110 | 50.0 |
15N chemical shifts | 17 | 2 | 11.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 51 | 37 | 72.5 |
13C chemical shifts | 51 | 40 | 78.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 46 | 2 | 4.3 |
13C chemical shifts | 44 | 0 | 0.0 |
15N chemical shifts | 2 | 2 | 100.0 |
Distance restraints
-----890-------900-------910-------920-------930-------940-------950-------960-------970 GSAQLLKSVFVKNVGWATQLTSGAVWVQFNDGSQLVVQAGVSSISYTSPNGQTTRYGENEKLPDYIKQKLQCLSSILLMFSNPTPNFH ||||||||||||||||||||||||||||||||||||||||||||| |||||||||||| |||||||||||||||||| ||| ...QLLKSVFVKNVGWATQLTSGAVWVQFNDGSQLVVQAGVSSISYTS..GQTTRYGENEKL..YIKQKLQCLSSILLMFSN...NFH
Dihedral angle restraints
-----890-------900-------910-------920-------930-------940-------950-------960-------970 GSAQLLKSVFVKNVGWATQLTSGAVWVQFNDGSQLVVQAGVSSISYTSPNGQTTRYGENEKLPDYIKQKLQCLSSILLMFSNPTPNFH |||||||||||||||||||||||||||||||||||||||||| ||||||||||||||||||||||||||||||| ||| ......KSVFVKNVGWATQLTSGAVWVQFNDGSQLVVQAGVSSISYTS...QTTRYGENEKLPDYIKQKLQCLSSILLMFSN..PNF -----890-------900-------910-------920-------930-------940-------950-------960---------