Solution NMR structure of a helical bundle domain from human E3 ligase HECTD1. Northeast structural genomics consortium (NESG) target HT6305A
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 92.9 % (968 of 1042) | 92.7 % (509 of 549) | 92.4 % (363 of 393) | 96.0 % (96 of 100) |
Backbone | 97.9 % (515 of 526) | 98.4 % (179 of 182) | 98.1 % (252 of 257) | 96.6 % (84 of 87) |
Sidechain | 89.4 % (534 of 597) | 89.9 % (330 of 367) | 88.5 % (192 of 217) | 92.3 % (12 of 13) |
Aromatic | 87.5 % (70 of 80) | 87.5 % (35 of 40) | 86.8 % (33 of 38) | 100.0 % (2 of 2) |
Methyl | 100.0 % (72 of 72) | 100.0 % (36 of 36) | 100.0 % (36 of 36) |
1. entity
MKDSDKEKEN GKMGCWSIEH VEQYLGTDEL PKNDLITYLQ KNADAAFLRH WKLTGTNKSI RKNRNCSQLI AAYKDFCEHG TKSGLNQGSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | hs00411 | [U-13C; U-15N] | 0.5 mM | |
2 | TRIS | natural abundance | 10 mM | |
3 | sodium chloride | natural abundance | 500 mM | |
4 | ZnSO4 | natural abundance | 10 uM | |
5 | DTT | natural abundance | 10 mM | |
6 | NaN3 | natural abundance | 0.01 % | |
7 | benzamidine | natural abundance | 10 mM | |
8 | H2O | natural abundance | 90 % | |
9 | D2O | natural abundance | 10 % |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | null | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | null | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | null | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | null | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | null | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | null | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | null | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | null | indirect | 0.1013291 |
Bruker Avance - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | hs00411 | [U-13C; U-15N] | 0.5 mM | |
2 | TRIS | natural abundance | 10 mM | |
3 | sodium chloride | natural abundance | 500 mM | |
4 | ZnSO4 | natural abundance | 10 uM | |
5 | DTT | natural abundance | 10 mM | |
6 | NaN3 | natural abundance | 0.01 % | |
7 | benzamidine | natural abundance | 10 mM | |
8 | H2O | natural abundance | 90 % | |
9 | D2O | natural abundance | 10 % |
Bruker Avance - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | hs00411 | [U-13C; U-15N] | 0.5 mM | |
2 | TRIS | natural abundance | 10 mM | |
3 | sodium chloride | natural abundance | 500 mM | |
4 | ZnSO4 | natural abundance | 10 uM | |
5 | DTT | natural abundance | 10 mM | |
6 | NaN3 | natural abundance | 0.01 % | |
7 | benzamidine | natural abundance | 10 mM | |
8 | H2O | natural abundance | 90 % | |
9 | D2O | natural abundance | 10 % |
Bruker Avance - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | hs00411 | [U-13C; U-15N] | 0.5 mM | |
2 | TRIS | natural abundance | 10 mM | |
3 | sodium chloride | natural abundance | 500 mM | |
4 | ZnSO4 | natural abundance | 10 uM | |
5 | DTT | natural abundance | 10 mM | |
6 | NaN3 | natural abundance | 0.01 % | |
7 | benzamidine | natural abundance | 10 mM | |
8 | H2O | natural abundance | 90 % | |
9 | D2O | natural abundance | 10 % |
Bruker Avance - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | hs00411 | [U-13C; U-15N] | 0.5 mM | |
2 | TRIS | natural abundance | 10 mM | |
3 | sodium chloride | natural abundance | 500 mM | |
4 | ZnSO4 | natural abundance | 10 uM | |
5 | DTT | natural abundance | 10 mM | |
6 | NaN3 | natural abundance | 0.01 % | |
7 | benzamidine | natural abundance | 10 mM | |
8 | H2O | natural abundance | 90 % | |
9 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | hs00411 | [U-13C; U-15N] | 0.5 mM | |
2 | TRIS | natural abundance | 10 mM | |
3 | sodium chloride | natural abundance | 500 mM | |
4 | ZnSO4 | natural abundance | 10 uM | |
5 | DTT | natural abundance | 10 mM | |
6 | NaN3 | natural abundance | 0.01 % | |
7 | benzamidine | natural abundance | 10 mM | |
8 | H2O | natural abundance | 90 % | |
9 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | hs00411 | [U-13C; U-15N] | 0.5 mM | |
2 | TRIS | natural abundance | 10 mM | |
3 | sodium chloride | natural abundance | 500 mM | |
4 | ZnSO4 | natural abundance | 10 uM | |
5 | DTT | natural abundance | 10 mM | |
6 | NaN3 | natural abundance | 0.01 % | |
7 | benzamidine | natural abundance | 10 mM | |
8 | H2O | natural abundance | 90 % | |
9 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | hs00411 | [U-13C; U-15N] | 0.5 mM | |
2 | TRIS | natural abundance | 10 mM | |
3 | sodium chloride | natural abundance | 500 mM | |
4 | ZnSO4 | natural abundance | 10 uM | |
5 | DTT | natural abundance | 10 mM | |
6 | NaN3 | natural abundance | 0.01 % | |
7 | benzamidine | natural abundance | 10 mM | |
8 | H2O | natural abundance | 90 % | |
9 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | hs00411 | [U-13C; U-15N] | 0.5 mM | |
2 | TRIS | natural abundance | 10 mM | |
3 | sodium chloride | natural abundance | 500 mM | |
4 | ZnSO4 | natural abundance | 10 uM | |
5 | DTT | natural abundance | 10 mM | |
6 | NaN3 | natural abundance | 0.01 % | |
7 | benzamidine | natural abundance | 10 mM | |
8 | H2O | natural abundance | 90 % | |
9 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | hs00411 | [U-13C; U-15N] | 0.5 mM | |
2 | TRIS | natural abundance | 10 mM | |
3 | sodium chloride | natural abundance | 500 mM | |
4 | ZnSO4 | natural abundance | 10 uM | |
5 | DTT | natural abundance | 10 mM | |
6 | NaN3 | natural abundance | 0.01 % | |
7 | benzamidine | natural abundance | 10 mM | |
8 | H2O | natural abundance | 90 % | |
9 | D2O | natural abundance | 10 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_17594_2lc3.nef |
Input source #2: Coordindates | 2lc3.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-------- MKDSDKEKENGKMGCWSIEHVEQYLGTDELPKNDLITYLQKNADAAFLRHWKLTGTNKSIRKNRNCSQLIAAYKDFCEHGTKSGLNQG |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MKDSDKEKENGKMGCWSIEHVEQYLGTDELPKNDLITYLQKNADAAFLRHWKLTGTNKSIRKNRNCSQLIAAYKDFCEHGTKSGLNQG
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_17594_2lc3.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80-------- MKDSDKEKENGKMGCWSIEHVEQYLGTDELPKNDLITYLQKNADAAFLRHWKLTGTNKSIRKNRNCSQLIAAYKDFCEHGTKSGLNQG |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MKDSDKEKENGKMGCWSIEHVEQYLGTDELPKNDLITYLQKNADAAFLRHWKLTGTNKSIRKNRNCSQLIAAYKDFCEHGTKSGLNQG
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 549 | 488 | 88.9 |
13C chemical shifts | 393 | 356 | 90.6 |
15N chemical shifts | 103 | 96 | 93.2 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 182 | 178 | 97.8 |
13C chemical shifts | 176 | 169 | 96.0 |
15N chemical shifts | 87 | 84 | 96.6 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 367 | 310 | 84.5 |
13C chemical shifts | 217 | 187 | 86.2 |
15N chemical shifts | 16 | 12 | 75.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 38 | 38 | 100.0 |
13C chemical shifts | 38 | 38 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 40 | 35 | 87.5 |
13C chemical shifts | 38 | 33 | 86.8 |
15N chemical shifts | 2 | 2 | 100.0 |
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80-------- MKDSDKEKENGKMGCWSIEHVEQYLGTDELPKNDLITYLQKNADAAFLRHWKLTGTNKSIRKNRNCSQLIAAYKDFCEHGTKSGLNQG |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MKDSDKEKENGKMGCWSIEHVEQYLGTDELPKNDLITYLQKNADAAFLRHWKLTGTNKSIRKNRNCSQLIAAYKDFCEHGTKSGLNQG
--------10--------20--------30--------40--------50--------60--------70--------80-------- MKDSDKEKENGKMGCWSIEHVEQYLGTDELPKNDLITYLQKNADAAFLRHWKLTGTNKSIRKNRNCSQLIAAYKDFCEHGTKSGLNQG |||||||| ||||||||||| ||| ||| ||| ||| ||||||||||||||| .................IEHVEQYL......KNDLITYLQKN..AAF.RHW.....NKS.RKN..CSQLIAAYKDFCEHG --------10--------20--------30--------40--------50--------60--------70--------80
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80-------- MKDSDKEKENGKMGCWSIEHVEQYLGTDELPKNDLITYLQKNADAAFLRHWKLTGTNKSIRKNRNCSQLIAAYKDFCEHGTKSGLNQG ||||||||||||||||||||||||||||||||||||||||||||||||||||| |||||||||||||||||||||||||||||||||| MKDSDKEKENGKMGCWSIEHVEQYLGTDELPKNDLITYLQKNADAAFLRHWKL.GTNKSIRKNRNCSQLIAAYKDFCEHGTKSGLNQG