NMR structure of Ca2+-bound CaBP1 C-domain with RDC
MGNCVKYPLR NLSRKDRSLR PEEIEELREA FREFDKDKDG YINCRDLGNC MRTMGYMPTE MELIELSQQI NMNLGGHVDF DDFVELMGPK LLAETADMIG VKELRDAFRE FDTNGDGEIS TSELREAMRK LLGHQVGHRD IEEIIRDVDL NGDGRVDFEE FVRMMSR
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 65.0 % (1269 of 1953) | 60.8 % (626 of 1030) | 67.0 % (502 of 749) | 81.0 % (141 of 174) |
Backbone | 86.8 % (863 of 994) | 86.9 % (299 of 344) | 87.1 % (424 of 487) | 85.9 % (140 of 163) |
Sidechain | 48.7 % (542 of 1112) | 47.7 % (327 of 686) | 51.6 % (214 of 415) | 9.1 % (1 of 11) |
Aromatic | 37.1 % (43 of 116) | 67.2 % (39 of 58) | 6.9 % (4 of 58) | |
Methyl | 81.6 % (124 of 152) | 81.6 % (62 of 76) | 81.6 % (62 of 76) |
1. CaBP1
MGNCVKYPLR NLSRKDRSLR PEEIEELREA FREFDKDKDG YINCRDLGNC MRTMGYMPTE MELIELSQQI NMNLGGHVDF DDFVELMGPK LLAETADMIG VKELRDAFRE FDTNGDGEIS TSELREAMRK LLGHQVGHRD IEEIIRDVDL NGDGRVDFEE FVRMMSRSolvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 310 K, pH 7.4
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CaBP1 | [U-98% 13C; U-98% 15N] | 1.0 mM | |
2 | CA | natural abundance | 5.0 mM | |
3 | TRIS | natural abundance | 10.0 mM | |
4 | H2O | natural abundance | 95 % | |
5 | D2O | natural abundance | 5 % |
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 - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 310 K, pH 7.4
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CaBP1 | [U-98% 13C; U-98% 15N] | 1.0 mM | |
2 | CA | natural abundance | 5.0 mM | |
3 | TRIS | natural abundance | 10.0 mM | |
4 | H2O | natural abundance | 95 % | |
5 | D2O | natural abundance | 5 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 310 K, pH 7.4
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CaBP1 | [U-98% 13C; U-98% 15N] | 1.0 mM | |
2 | CA | natural abundance | 5.0 mM | |
3 | TRIS | natural abundance | 10.0 mM | |
4 | H2O | natural abundance | 95 % | |
5 | D2O | natural abundance | 5 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 310 K, pH 7.4
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CaBP1 | [U-98% 13C; U-98% 15N] | 1.0 mM | |
2 | CA | natural abundance | 5.0 mM | |
3 | TRIS | natural abundance | 10.0 mM | |
4 | H2O | natural abundance | 95 % | |
5 | D2O | natural abundance | 5 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 310 K, pH 7.4
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CaBP1 | [U-98% 13C; U-98% 15N] | 1.0 mM | |
2 | CA | natural abundance | 5.0 mM | |
3 | TRIS | natural abundance | 10.0 mM | |
4 | H2O | natural abundance | 95 % | |
5 | D2O | natural abundance | 5 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 310 K, pH 7.4
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CaBP1 | [U-98% 13C; U-98% 15N] | 1.0 mM | |
2 | CA | natural abundance | 5.0 mM | |
3 | TRIS | natural abundance | 10.0 mM | |
4 | H2O | natural abundance | 95 % | |
5 | D2O | natural abundance | 5 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 310 K, pH 7.4
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CaBP1 | [U-98% 13C; U-98% 15N] | 1.0 mM | |
2 | CA | natural abundance | 5.0 mM | |
3 | TRIS | natural abundance | 10.0 mM | |
4 | H2O | natural abundance | 95 % | |
5 | D2O | natural abundance | 5 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 310 K, pH 7.4
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CaBP1 | [U-98% 13C; U-98% 15N] | 1.0 mM | |
2 | CA | natural abundance | 5.0 mM | |
3 | TRIS | natural abundance | 10.0 mM | |
4 | H2O | natural abundance | 95 % | |
5 | D2O | natural abundance | 5 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints, RDC restraints | combined_17532_2lap.nef |
Input source #2: Coordindates | 2lap.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 (Å) |
---|---|---|---|---|
1:160:GLU:OE2 | 2:2:CA:CA | unknown | unknown | n/a |
1:153:ASP:OD1 | 2:2:CA:CA | unknown | unknown | n/a |
1:114:ASN:OD1 | 2:1:CA:CA | unknown | unknown | n/a |
1:118:GLU:O | 2:1:CA:CA | unknown | unknown | n/a |
1:115:GLY:O | 2:1:CA:CA | unknown | unknown | n/a |
1:112:ASP:OD1 | 2:1:CA:CA | unknown | unknown | n/a |
1:116:ASP:OD2 | 2:1:CA:CA | unknown | unknown | n/a |
1:123:GLU:OE1 | 2:1:CA:CA | unknown | unknown | n/a |
1:149:ASP:OD1 | 2:2:CA:CA | unknown | unknown | n/a |
1:151:ASN:OD1 | 2:2:CA:CA | unknown | unknown | n/a |
1:155:ARG:O | 2:2:CA:CA | unknown | unknown | n/a |
1:153:ASP:OD2 | 2:2:CA:CA | unknown | unknown | n/a |
1:160:GLU:OE1 | 2:2:CA:CA | unknown | unknown | n/a |
1:123:GLU:OE2 | 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 |
B | 2 | CA | CALCIUM ION | None |
Sequence alignments
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MGNCVKYPLRNLSRKDRSLRPEEIEELREAFREFDKDKDGYINCRDLGNCMRTMGYMPTEMELIELSQQINMNLGGHVDFDDFVELMGPKLLAETADMIG |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MGNCVKYPLRNLSRKDRSLRPEEIEELREAFREFDKDKDGYINCRDLGNCMRTMGYMPTEMELIELSQQINMNLGGHVDFDDFVELMGPKLLAETADMIG -------110-------120-------130-------140-------150-------160------- VKELRDAFREFDTNGDGEISTSELREAMRKLLGHQVGHRDIEEIIRDVDLNGDGRVDFEEFVRMMSR ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| VKELRDAFREFDTNGDGEISTSELREAMRKLLGHQVGHRDIEEIIRDVDLNGDGRVDFEEFVRMMSR
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 167 | 0 | 0 | 100.0 |
Content subtype: combined_17532_2lap.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MGNCVKYPLRNLSRKDRSLRPEEIEELREAFREFDKDKDGYINCRDLGNCMRTMGYMPTEMELIELSQQINMNLGGHVDFDDFVELMGPKLLAETADMIG |||||||||||||||||||||||||||||||||||||||||| ||||||||||||||||||||||||||||||||||||||||||| ..............KDRSLRPEEIEELREAFREFDKDKDGYINCRDLGNCMRTMGY.PTEMELIELSQQINMNLGGHVDFDDFVELMGPKLLAETADMIG -------110-------120-------130-------140-------150-------160------- VKELRDAFREFDTNGDGEISTSELREAMRKLLGHQVGHRDIEEIIRDVDLNGDGRVDFEEFVRMMSR ||||||||||||||||||||||||||||||||| ||| ||||||||||||||||||||||||||| VKELRDAFREFDTNGDGEISTSELREAMRKLLG.QVG...IEEIIRDVDLNGDGRVDFEEFVRMMSR
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 1030 | 607 | 58.9 |
13C chemical shifts | 749 | 484 | 64.6 |
15N chemical shifts | 191 | 139 | 72.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 344 | 297 | 86.3 |
13C chemical shifts | 334 | 285 | 85.3 |
15N chemical shifts | 163 | 139 | 85.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 686 | 310 | 45.2 |
13C chemical shifts | 415 | 199 | 48.0 |
15N chemical shifts | 28 | 0 | 0.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 87 | 62 | 71.3 |
13C chemical shifts | 87 | 62 | 71.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 58 | 39 | 67.2 |
13C chemical shifts | 58 | 0 | 0.0 |
Covalent bonds
Distance restraints
Dihedral angle restraints
RDC restraints