Calmodulin, C-terminal domain, M144H mutant
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 97.9 % (829 of 847) | 98.6 % (434 of 440) | 96.6 % (316 of 327) | 98.8 % (79 of 80) |
Backbone | 99.1 % (446 of 450) | 99.4 % (154 of 155) | 99.1 % (218 of 220) | 98.7 % (74 of 75) |
Sidechain | 97.0 % (453 of 467) | 98.2 % (280 of 285) | 94.9 % (168 of 177) | 100.0 % (5 of 5) |
Aromatic | 81.5 % (44 of 54) | 96.3 % (26 of 27) | 66.7 % (18 of 27) | |
Methyl | 100.0 % (70 of 70) | 100.0 % (35 of 35) | 100.0 % (35 of 35) |
1. Calmodulin, C-terminal domain
SLMKDTDSEE EIREAFRVFD KDGNGYISAA ELRHVMTNLG EKLTDEEVDE MIREADIDGD GQVNYEEFVQ HMTAKSolvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Calmodulin, C-terminal domain | [U-100% 13C; U-100% 15N] | 1.1 mM | |
2 | sodium azide | natural abundance | 0.01 % | |
3 | sodium chloride | natural abundance | 100 mM | |
4 | calcium chloride | natural abundance | 10 mM | |
5 | H2O | natural abundance | 90 % | |
6 | 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 | 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 |
Varian Unity - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Calmodulin, C-terminal domain | [U-100% 13C; U-100% 15N] | 1.1 mM | |
2 | sodium azide | natural abundance | 0.01 % | |
3 | sodium chloride | natural abundance | 100 mM | |
4 | calcium chloride | natural abundance | 10 mM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Varian Unity - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Calmodulin, C-terminal domain | [U-100% 13C; U-100% 15N] | 1.1 mM | |
2 | sodium azide | natural abundance | 0.01 % | |
3 | sodium chloride | natural abundance | 100 mM | |
4 | calcium chloride | natural abundance | 10 mM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Varian Unity - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Calmodulin, C-terminal domain | [U-100% 13C; U-100% 15N] | 1.1 mM | |
2 | sodium azide | natural abundance | 0.01 % | |
3 | sodium chloride | natural abundance | 100 mM | |
4 | calcium chloride | natural abundance | 10 mM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Varian Unity - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Calmodulin, C-terminal domain | [U-100% 13C; U-100% 15N] | 1.1 mM | |
2 | sodium azide | natural abundance | 0.01 % | |
3 | sodium chloride | natural abundance | 100 mM | |
4 | calcium chloride | natural abundance | 10 mM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Varian Unity - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Calmodulin, C-terminal domain | [U-100% 13C; U-100% 15N] | 1.1 mM | |
2 | sodium azide | natural abundance | 0.01 % | |
3 | sodium chloride | natural abundance | 100 mM | |
4 | calcium chloride | natural abundance | 10 mM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Varian Unity - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Calmodulin, C-terminal domain | [U-100% 13C; U-100% 15N] | 1.1 mM | |
2 | sodium azide | natural abundance | 0.01 % | |
3 | sodium chloride | natural abundance | 100 mM | |
4 | calcium chloride | natural abundance | 10 mM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Varian Unity - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Calmodulin, C-terminal domain | [U-100% 13C; U-100% 15N] | 1.1 mM | |
2 | sodium azide | natural abundance | 0.01 % | |
3 | sodium chloride | natural abundance | 100 mM | |
4 | calcium chloride | natural abundance | 10 mM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Varian Unity - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Calmodulin, C-terminal domain | [U-100% 13C; U-100% 15N] | 1.1 mM | |
2 | sodium azide | natural abundance | 0.01 % | |
3 | sodium chloride | natural abundance | 100 mM | |
4 | calcium chloride | natural abundance | 10 mM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Varian Unity - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Calmodulin, C-terminal domain | [U-100% 13C; U-100% 15N] | 1.1 mM | |
2 | sodium azide | natural abundance | 0.01 % | |
3 | sodium chloride | natural abundance | 100 mM | |
4 | calcium chloride | natural abundance | 10 mM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints | combined_19376_4bya.nef |
Input source #2: Coordindates | 4bya.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:CA:CA | 1:20:ASP:OD1 | unknown | unknown | n/a |
2:1:CA:CA | 1:22:ASP:OD1 | unknown | unknown | n/a |
2:1:CA:CA | 1:22:ASP:OD2 | unknown | unknown | n/a |
2:1:CA:CA | 1:24:ASN:OD1 | unknown | unknown | n/a |
2:1:CA:CA | 1:26:TYR:O | unknown | unknown | n/a |
2:1:CA:CA | 1:31:GLU:OE1 | unknown | unknown | n/a |
2:1:CA:CA | 1:31:GLU:OE2 | unknown | unknown | n/a |
2:1:CA:CA | 1:20:ASP:OD2 | unknown | unknown | n/a |
2:2:CA:CA | 1:56:ASP:OD2 | unknown | unknown | n/a |
2:2:CA:CA | 1:58:ASP:OD1 | unknown | unknown | n/a |
2:2:CA:CA | 1:60:ASP:OD1 | unknown | unknown | n/a |
2:2:CA:CA | 1:60:ASP:OD2 | unknown | unknown | n/a |
2:2:CA:CA | 1:62:GLN:O | unknown | unknown | n/a |
2:2:CA:CA | 1:58:ASP:OD2 | unknown | unknown | n/a |
2:2:CA:CA | 1:67:GLU:OE1 | unknown | unknown | n/a |
2:2:CA:CA | 1:67:GLU:OE2 | unknown | unknown | n/a |
2:2:CA:CA | 1:56:ASP:OD1 | unknown | unknown | n/a |
Non-standard residues
Chain_ID | Seq_ID | Comp_ID | Chem_comp_name | Experimental evidences |
---|---|---|---|---|
B | 1 | CA | CALCIUM ION | None |
B | 2 | CA | CALCIUM ION | None |
Sequence alignments
--------10--------20--------30--------40--------50--------60--------70----- SLMKDTDSEEEIREAFRVFDKDGNGYISAAELRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQHMTAK ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| SLMKDTDSEEEIREAFRVFDKDGNGYISAAELRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQHMTAK
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 75 | 0 | 0 | 100.0 |
Content subtype: combined_19376_4bya.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70----- SLMKDTDSEEEIREAFRVFDKDGNGYISAAELRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQHMTAK ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| SLMKDTDSEEEIREAFRVFDKDGNGYISAAELRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQHMTAK
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
24 | ASN | CG | 179.618 |
38 | ASN | CG | 176.187 |
62 | GLN | CD | 178.695 |
64 | ASN | CG | 175.073 |
70 | GLN | CD | 179.53 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 440 | 434 | 98.6 |
13C chemical shifts | 327 | 314 | 96.0 |
15N chemical shifts | 84 | 78 | 92.9 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 155 | 154 | 99.4 |
13C chemical shifts | 150 | 148 | 98.7 |
15N chemical shifts | 75 | 73 | 97.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 285 | 280 | 98.2 |
13C chemical shifts | 177 | 166 | 93.8 |
15N chemical shifts | 9 | 5 | 55.6 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 39 | 39 | 100.0 |
13C chemical shifts | 39 | 39 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 27 | 26 | 96.3 |
13C chemical shifts | 27 | 16 | 59.3 |
Covalent bonds
Distance restraints
--------10--------20--------30--------40--------50--------60--------70----- SLMKDTDSEEEIREAFRVFDKDGNGYISAAELRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQHMTAK |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .LMKDTDSEEEIREAFRVFDKDGNGYISAAELRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQHMTAK