Holo form of Calmodulin-Like Domain of Human Non-Muscle alpha-actinin 1
GSSISQEQMN EFRASFNHFD RDHSGTLGPE EFKACLISLG YDIGNDPQGE AEFARIMSIV DPNRLGVVTF QAFIDFMSRE TADTDTADQV MASFKILAGD KNYITMDELR RELPPDQAEY CIARMAPYTG PDSVPGALDY MSFSTALYGE SDL
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 91.9 % (1576 of 1715) | 98.5 % (873 of 886) | 81.7 % (550 of 673) | 98.1 % (153 of 156) |
Backbone | 85.5 % (771 of 902) | 98.4 % (304 of 309) | 72.5 % (325 of 448) | 97.9 % (142 of 145) |
Sidechain | 99.2 % (947 of 955) | 98.6 % (569 of 577) | 100.0 % (367 of 367) | 100.0 % (11 of 11) |
Aromatic | 100.0 % (156 of 156) | 100.0 % (78 of 78) | 100.0 % (78 of 78) | |
Methyl | 100.0 % (140 of 140) | 100.0 % (70 of 70) | 100.0 % (70 of 70) |
1. Calmodulin-Like Domain of alpha-actinin 1
GSSISQEQMN EFRASFNHFD RDHSGTLGPE EFKACLISLG YDIGNDPQGE AEFARIMSIV DPNRLGVVTF QAFIDFMSRE TADTDTADQV MASFKILAGD KNYITMDELR RELPPDQAEY CIARMAPYTG PDSVPGALDY MSFSTALYGE SDLSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Calmodulin-Like Domain of alpha-actinin 1 | [U-100% 13C; U-100% 15N] | 1 mM | |
2 | HEPES | natural abundance | 20 mM | |
3 | Sodium chloride | natural abundance | 100 mM | |
4 | DTT | natural abundance | 1.5 mM | |
5 | EGTA | natural abundance | 0.05 mM | |
6 | Calcium chloride | natural abundance | 20 mM | |
7 | H2O | natural abundance | 90 % | |
8 | D2O | natural abundance | 10 % |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl carbon | 0.0 ppm | external | direct | 1.0 |
1H | DSS | methyl protons | 0.0 ppm | external | direct | 1.0 |
15N | ammonium hydroxide | nitrogen | 0.0 ppm | external | direct | 1.0 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl carbon | 0.0 ppm | external | direct | 1.0 |
1H | DSS | methyl protons | 0.0 ppm | external | direct | 1.0 |
15N | ammonium hydroxide | nitrogen | 0.0 ppm | external | direct | 1.0 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl carbon | 0.0 ppm | external | direct | 1.0 |
1H | DSS | methyl protons | 0.0 ppm | external | direct | 1.0 |
15N | ammonium hydroxide | nitrogen | 0.0 ppm | external | direct | 1.0 |
Varian VNMRS - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Calmodulin-Like Domain of alpha-actinin 1 | [U-100% 13C; U-100% 15N] | 1 mM | |
2 | HEPES | natural abundance | 20 mM | |
3 | Sodium chloride | natural abundance | 100 mM | |
4 | DTT | natural abundance | 1.5 mM | |
5 | EGTA | natural abundance | 0.05 mM | |
6 | Calcium chloride | natural abundance | 20 mM | |
7 | H2O | natural abundance | 90 % | |
8 | D2O | natural abundance | 10 % |
Varian VNMRS - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Calmodulin-Like Domain of alpha-actinin 1 | [U-100% 13C; U-100% 15N] | 1 mM | |
2 | HEPES | natural abundance | 20 mM | |
3 | Sodium chloride | natural abundance | 100 mM | |
4 | DTT | natural abundance | 1.5 mM | |
5 | EGTA | natural abundance | 0.05 mM | |
6 | Calcium chloride | natural abundance | 20 mM | |
7 | H2O | natural abundance | 90 % | |
8 | D2O | natural abundance | 10 % |
Varian VNMRS - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Calmodulin-Like Domain of alpha-actinin 1 | [U-100% 13C; U-100% 15N] | 1 mM | |
2 | HEPES | natural abundance | 20 mM | |
3 | Sodium chloride | natural abundance | 100 mM | |
4 | DTT | natural abundance | 1.5 mM | |
5 | EGTA | natural abundance | 0.05 mM | |
6 | Calcium chloride | natural abundance | 20 mM | |
7 | H2O | natural abundance | 90 % | |
8 | D2O | natural abundance | 10 % |
Varian VNMRS - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Calmodulin-Like Domain of alpha-actinin 1 | [U-100% 13C; U-100% 15N] | 1 mM | |
2 | HEPES | natural abundance | 20 mM | |
3 | Sodium chloride | natural abundance | 100 mM | |
4 | DTT | natural abundance | 1.5 mM | |
5 | EGTA | natural abundance | 0.05 mM | |
6 | Calcium chloride | natural abundance | 20 mM | |
7 | H2O | natural abundance | 90 % | |
8 | D2O | natural abundance | 10 % |
Varian VNMRS - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Calmodulin-Like Domain of alpha-actinin 1 | [U-100% 13C; U-100% 15N] | 1 mM | |
2 | HEPES | natural abundance | 20 mM | |
3 | Sodium chloride | natural abundance | 100 mM | |
4 | DTT | natural abundance | 1.5 mM | |
5 | EGTA | natural abundance | 0.05 mM | |
6 | Calcium chloride | natural abundance | 20 mM | |
7 | H2O | natural abundance | 90 % | |
8 | D2O | natural abundance | 10 % |
Varian VNMRS - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Calmodulin-Like Domain of alpha-actinin 1 | [U-100% 13C; U-100% 15N] | 1 mM | |
2 | HEPES | natural abundance | 20 mM | |
3 | Sodium chloride | natural abundance | 100 mM | |
4 | DTT | natural abundance | 1.5 mM | |
5 | EGTA | natural abundance | 0.05 mM | |
6 | Calcium chloride | natural abundance | 20 mM | |
7 | H2O | natural abundance | 90 % | |
8 | D2O | natural abundance | 10 % |
Varian VNMRS - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Calmodulin-Like Domain of alpha-actinin 1 | [U-100% 13C; U-100% 15N] | 1 mM | |
2 | HEPES | natural abundance | 20 mM | |
3 | Sodium chloride | natural abundance | 100 mM | |
4 | DTT | natural abundance | 1.5 mM | |
5 | EGTA | natural abundance | 0.05 mM | |
6 | Calcium chloride | natural abundance | 20 mM | |
7 | H2O | natural abundance | 90 % | |
8 | D2O | natural abundance | 10 % |
Varian VNMRS - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Calmodulin-Like Domain of alpha-actinin 1 | [U-100% 13C; U-100% 15N] | 1 mM | |
2 | HEPES | natural abundance | 20 mM | |
3 | Sodium chloride | natural abundance | 100 mM | |
4 | DTT | natural abundance | 1.5 mM | |
5 | EGTA | natural abundance | 0.05 mM | |
6 | Calcium chloride | natural abundance | 20 mM | |
7 | H2O | natural abundance | 90 % | |
8 | D2O | natural abundance | 10 % |
Varian VNMRS - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Calmodulin-Like Domain of alpha-actinin 1 | [U-100% 13C; U-100% 15N] | 1 mM | |
2 | HEPES | natural abundance | 20 mM | |
3 | Sodium chloride | natural abundance | 100 mM | |
4 | DTT | natural abundance | 1.5 mM | |
5 | EGTA | natural abundance | 0.05 mM | |
6 | Calcium chloride | natural abundance | 20 mM | |
7 | H2O | natural abundance | 90 % | |
8 | D2O | natural abundance | 10 % |
Varian VNMRS - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Calmodulin-Like Domain of alpha-actinin 1 | [U-100% 13C; U-100% 15N] | 1 mM | |
2 | HEPES | natural abundance | 20 mM | |
3 | Sodium chloride | natural abundance | 100 mM | |
4 | DTT | natural abundance | 1.5 mM | |
5 | EGTA | natural abundance | 0.05 mM | |
6 | Calcium chloride | natural abundance | 20 mM | |
7 | H2O | natural abundance | 90 % | |
8 | D2O | natural abundance | 10 % |
Varian VNMRS - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Calmodulin-Like Domain of alpha-actinin 1 | [U-100% 13C; U-100% 15N] | 1 mM | |
2 | HEPES | natural abundance | 20 mM | |
3 | Sodium chloride | natural abundance | 100 mM | |
4 | DTT | natural abundance | 1.5 mM | |
5 | EGTA | natural abundance | 0.05 mM | |
6 | Calcium chloride | natural abundance | 20 mM | |
7 | H2O | natural abundance | 90 % | |
8 | D2O | natural abundance | 10 % |
Varian VNMRS - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Calmodulin-Like Domain of alpha-actinin 1 | [U-100% 13C; U-100% 15N] | 1 mM | |
2 | HEPES | natural abundance | 20 mM | |
3 | Sodium chloride | natural abundance | 100 mM | |
4 | DTT | natural abundance | 1.5 mM | |
5 | EGTA | natural abundance | 0.05 mM | |
6 | Calcium chloride | natural abundance | 20 mM | |
7 | H2O | natural abundance | 90 % | |
8 | D2O | natural abundance | 10 % |
Varian VNMRS - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Calmodulin-Like Domain of alpha-actinin 1 | [U-100% 13C; U-100% 15N] | 1 mM | |
2 | HEPES | natural abundance | 20 mM | |
3 | Sodium chloride | natural abundance | 100 mM | |
4 | DTT | natural abundance | 1.5 mM | |
5 | EGTA | natural abundance | 0.05 mM | |
6 | Calcium chloride | natural abundance | 20 mM | |
7 | H2O | natural abundance | 90 % | |
8 | D2O | natural abundance | 10 % |
Varian VNMRS - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Calmodulin-Like Domain of alpha-actinin 1 | [U-100% 13C; U-100% 15N] | 1 mM | |
2 | HEPES | natural abundance | 20 mM | |
3 | Sodium chloride | natural abundance | 100 mM | |
4 | DTT | natural abundance | 1.5 mM | |
5 | EGTA | natural abundance | 0.05 mM | |
6 | Calcium chloride | natural abundance | 20 mM | |
7 | H2O | natural abundance | 90 % | |
8 | D2O | natural abundance | 10 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_25870_2n8y.nef |
Input source #2: Coordindates | 2n8y.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…) |
---|---|---|---|---|
1:31:GLU:OE2 | 2:1:CA:CA | unknown | unknown | n/a |
1:22:ASP:OD1 | 2:1:CA:CA | unknown | unknown | n/a |
1:20:ASP:OD1 | 2:1:CA:CA | unknown | unknown | n/a |
1:26:THR:O | 2:1:CA:CA | unknown | unknown | n/a |
1:24:SER:OG | 2:1:CA:CA | unknown | unknown | n/a |
1:22:ASP:OD2 | 2:1:CA:CA | unknown | unknown | n/a |
1:31:GLU:OE1 | 2:1:CA:CA | unknown | unknown | n/a |
Non-standard residues
Chain_ID | Seq_ID | Comp_ID | Chem_comp_name | Experimental evidences |
---|---|---|---|---|
B | 1 | CA | CALCIUM ION | None |
Sequence alignments
740-----750-------760-------770-------780-------790-------800-------810-------820-------830-------84 GSSISQEQMNEFRASFNHFDRDHSGTLGPEEFKACLISLGYDIGNDPQGEAEFARIMSIVDPNRLGVVTFQAFIDFMSRETADTDTADQVMASFKILAGD |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GSSISQEQMNEFRASFNHFDRDHSGTLGPEEFKACLISLGYDIGNDPQGEAEFARIMSIVDPNRLGVVTFQAFIDFMSRETADTDTADQVMASFKILAGD --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 0-------850-------860-------870-------880-------890-- KNYITMDELRRELPPDQAEYCIARMAPYTGPDSVPGALDYMSFSTALYGESDL ||||||||||||||||||||||||||||||||||||||||||||||||||||| KNYITMDELRRELPPDQAEYCIARMAPYTGPDSVPGALDYMSFSTALYGESDL -------110-------120-------130-------140-------150---
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 153 | 0 | 0 | 100.0 |
Content subtype: combined_25870_2n8y.nef
Assigned chemical shifts
740-----750-------760-------770-------780-------790-------800-------810-------820-------830-------84 GSSISQEQMNEFRASFNHFDRDHSGTLGPEEFKACLISLGYDIGNDPQGEAEFARIMSIVDPNRLGVVTFQAFIDFMSRETADTDTADQVMASFKILAGD |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ..SISQEQMNEFRASFNHFDRDHSGTLGPEEFKACLISLGYDIGNDPQGEAEFARIMSIVDPNRLGVVTFQAFIDFMSRETADTDTADQVMASFKILAGD 0-------850-------860-------870-------880-------890-- KNYITMDELRRELPPDQAEYCIARMAPYTGPDSVPGALDYMSFSTALYGESDL ||||||||||||||||||||||||||||||||||||||||||||||||||||| KNYITMDELRRELPPDQAEYCIARMAPYTGPDSVPGALDYMSFSTALYGESDL
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 886 | 868 | 98.0 |
13C chemical shifts | 673 | 517 | 76.8 |
15N chemical shifts | 164 | 151 | 92.1 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 309 | 301 | 97.4 |
13C chemical shifts | 306 | 151 | 49.3 |
15N chemical shifts | 145 | 140 | 96.6 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 577 | 567 | 98.3 |
13C chemical shifts | 367 | 366 | 99.7 |
15N chemical shifts | 19 | 11 | 57.9 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 77 | 77 | 100.0 |
13C chemical shifts | 77 | 77 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 78 | 78 | 100.0 |
13C chemical shifts | 78 | 78 | 100.0 |
Covalent bonds
Distance restraints
740-----750-------760-------770-------780-------790-------800-------810-------820-------830-------84 GSSISQEQMNEFRASFNHFDRDHSGTLGPEEFKACLISLGYDIGNDPQGEAEFARIMSIVDPNRLGVVTFQAFIDFMSRETADTDTADQVMASFKILAGD ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ...ISQEQMNEFRASFNHFDRDHSGTLGPEEFKACLISLGYDIGNDPQGEAEFARIMSIVDPNRLGVVTFQAFIDFMSRETADTDTADQVMASFKILAGD 0-------850-------860-------870-------880-------890-- KNYITMDELRRELPPDQAEYCIARMAPYTGPDSVPGALDYMSFSTALYGESDL ||||||||||||| |||||||||||||||||||||||||||||||||||| | KNYITMDELRREL.PDQAEYCIARMAPYTGPDSVPGALDYMSFSTALYGE..L
Dihedral angle restraints
740-----750-------760-------770-------780-------790-------800-------810-------820-------830-------84 GSSISQEQMNEFRASFNHFDRDHSGTLGPEEFKACLISLGYDIGNDPQGEAEFARIMSIVDPNRLGVVTFQAFIDFMSRETADTDTADQVMASFKILAGD |||||||||||||||||||||||||||||||||||||| ||||||||||||||||| ||||||||||||||||||| |||||||||||||||| ..SISQEQMNEFRASFNHFDRDHSGTLGPEEFKACLISLG....NDPQGEAEFARIMSIVD.NRLGVVTFQAFIDFMSRET...DTADQVMASFKILAGD 740-----750-------760-------770-------780-------790-------800-------810-------820-------830-------84 0-------850-------860-------870-------880-------890-- KNYITMDELRRELPPDQAEYCIARMAPYTGPDSVPGALDYMSFSTALYGESDL |||||||||||||||||||||||||||||| |||||||||||||| KNYITMDELRRELPPDQAEYCIARMAPYTG..SVPGALDYMSFSTA 0-------850-------860-------870-------880-----