The solution structure of Ca2+ binding domain 2B of the third isoform of the Na+/Ca2+ exchanger
MASHHHHHHH AGIFTFECDT IHVSESIGVM EVKVLRTSGA RGTVIVPFRT VEGTAKGGGE DFEDAYGELE FKNDETVKTI RVKIVDEEEY ERQENFFIAL GEPKWMERGI SEVTDRKLTV EEEEAKRIAE MGKPVLGEHP KLEVIIEESY EFKSTVD
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 81.9 % (1487 of 1816) | 81.1 % (763 of 941) | 81.6 % (586 of 718) | 87.9 % (138 of 157) |
Backbone | 87.0 % (813 of 934) | 89.2 % (288 of 323) | 85.4 % (391 of 458) | 87.6 % (134 of 153) |
Sidechain | 78.4 % (804 of 1026) | 77.0 % (476 of 618) | 80.2 % (324 of 404) | 100.0 % (4 of 4) |
Aromatic | 52.0 % (79 of 152) | 53.9 % (41 of 76) | 49.3 % (37 of 75) | 100.0 % (1 of 1) |
Methyl | 97.0 % (161 of 166) | 96.4 % (80 of 83) | 97.6 % (81 of 83) |
1. NCX3
MASHHHHHHH AGIFTFECDT IHVSESIGVM EVKVLRTSGA RGTVIVPFRT VEGTAKGGGE DFEDAYGELE FKNDETVKTI RVKIVDEEEY ERQENFFIAL GEPKWMERGI SEVTDRKLTV EEEEAKRIAE MGKPVLGEHP KLEVIIEESY EFKSTVDSolvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 306 (±1) K, pH 7.0 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | NCX3 | [U-100% 13C; U-100% 15N] | 0.5 (±0.1) mM | |
2 | HEPES | natural abundance | 20 (±0.1) mM | |
3 | beta-mercaptoethanol | natural abundance | 20 (±0.1) mM | |
4 | CaCl2 | natural abundance | 10 (±0.1) mM | |
5 | H2O | natural abundance | 95 (±0.1) % | |
6 | D2O | natural abundance | 5 (±0.1) % |
Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 306 (±1) K, pH 7.0 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | NCX3 | [U-100% 15N] | 0.5 (±0.1) mM | |
8 | HEPES | natural abundance | 20 (±0.1) mM | |
9 | beta-mercaptoethanol | natural abundance | 20 (±0.1) mM | |
10 | CaCl2 | natural abundance | 10 (±0.1) mM | |
11 | Pf1 phage | natural abundance | 8 (±0.5) mg/mL | |
12 | H2O | natural abundance | 95 (±0.1) % | |
13 | D2O | natural abundance | 5 (±0.1) % |
Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 306 (±1) K, pH 7.0 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
14 | NCX3 | [U-100% 15N] | 0.5 (±0.1) mM | |
15 | HEPES | natural abundance | 20 (±0.1) mM | |
16 | beta-mercaptoethanol | natural abundance | 20 (±0.1) mM | |
17 | CaCl2 | natural abundance | 10 (±0.1) mM | |
18 | H2O | natural abundance | 95 (±0.1) % | |
19 | D2O | natural abundance | 5 (±0.1) % |
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 INOVA - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 306 (±1) K, pH 7.0 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | NCX3 | [U-100% 13C; U-100% 15N] | 0.5 (±0.1) mM | |
2 | HEPES | natural abundance | 20 (±0.1) mM | |
3 | beta-mercaptoethanol | natural abundance | 20 (±0.1) mM | |
4 | CaCl2 | natural abundance | 10 (±0.1) mM | |
5 | H2O | natural abundance | 95 (±0.1) % | |
6 | D2O | natural abundance | 5 (±0.1) % |
Varian INOVA - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 306 (±1) K, pH 7.0 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | NCX3 | [U-100% 13C; U-100% 15N] | 0.5 (±0.1) mM | |
2 | HEPES | natural abundance | 20 (±0.1) mM | |
3 | beta-mercaptoethanol | natural abundance | 20 (±0.1) mM | |
4 | CaCl2 | natural abundance | 10 (±0.1) mM | |
5 | H2O | natural abundance | 95 (±0.1) % | |
6 | D2O | natural abundance | 5 (±0.1) % |
Varian INOVA - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 306 (±1) K, pH 7.0 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | NCX3 | [U-100% 13C; U-100% 15N] | 0.5 (±0.1) mM | |
2 | HEPES | natural abundance | 20 (±0.1) mM | |
3 | beta-mercaptoethanol | natural abundance | 20 (±0.1) mM | |
4 | CaCl2 | natural abundance | 10 (±0.1) mM | |
5 | H2O | natural abundance | 95 (±0.1) % | |
6 | D2O | natural abundance | 5 (±0.1) % |
Varian INOVA - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 306 (±1) K, pH 7.0 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | NCX3 | [U-100% 13C; U-100% 15N] | 0.5 (±0.1) mM | |
2 | HEPES | natural abundance | 20 (±0.1) mM | |
3 | beta-mercaptoethanol | natural abundance | 20 (±0.1) mM | |
4 | CaCl2 | natural abundance | 10 (±0.1) mM | |
5 | H2O | natural abundance | 95 (±0.1) % | |
6 | D2O | natural abundance | 5 (±0.1) % |
Varian INOVA - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 306 (±1) K, pH 7.0 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | NCX3 | [U-100% 13C; U-100% 15N] | 0.5 (±0.1) mM | |
2 | HEPES | natural abundance | 20 (±0.1) mM | |
3 | beta-mercaptoethanol | natural abundance | 20 (±0.1) mM | |
4 | CaCl2 | natural abundance | 10 (±0.1) mM | |
5 | H2O | natural abundance | 95 (±0.1) % | |
6 | D2O | natural abundance | 5 (±0.1) % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 306 (±1) K, pH 7.0 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | NCX3 | [U-100% 13C; U-100% 15N] | 0.5 (±0.1) mM | |
2 | HEPES | natural abundance | 20 (±0.1) mM | |
3 | beta-mercaptoethanol | natural abundance | 20 (±0.1) mM | |
4 | CaCl2 | natural abundance | 10 (±0.1) mM | |
5 | H2O | natural abundance | 95 (±0.1) % | |
6 | D2O | natural abundance | 5 (±0.1) % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 306 (±1) K, pH 7.0 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | NCX3 | [U-100% 13C; U-100% 15N] | 0.5 (±0.1) mM | |
2 | HEPES | natural abundance | 20 (±0.1) mM | |
3 | beta-mercaptoethanol | natural abundance | 20 (±0.1) mM | |
4 | CaCl2 | natural abundance | 10 (±0.1) mM | |
5 | H2O | natural abundance | 95 (±0.1) % | |
6 | D2O | natural abundance | 5 (±0.1) % |
Varian INOVA - 800 MHz
State anisotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 306 (±1) K, pH 7.0 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | NCX3 | [U-100% 15N] | 0.5 (±0.1) mM | |
8 | HEPES | natural abundance | 20 (±0.1) mM | |
9 | beta-mercaptoethanol | natural abundance | 20 (±0.1) mM | |
10 | CaCl2 | natural abundance | 10 (±0.1) mM | |
11 | Pf1 phage | natural abundance | 8 (±0.5) mg/mL | |
12 | H2O | natural abundance | 95 (±0.1) % | |
13 | D2O | natural abundance | 5 (±0.1) % |
Varian INOVA - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 306 (±1) K, pH 7.0 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
14 | NCX3 | [U-100% 15N] | 0.5 (±0.1) mM | |
15 | HEPES | natural abundance | 20 (±0.1) mM | |
16 | beta-mercaptoethanol | natural abundance | 20 (±0.1) mM | |
17 | CaCl2 | natural abundance | 10 (±0.1) mM | |
18 | H2O | natural abundance | 95 (±0.1) % | |
19 | D2O | natural abundance | 5 (±0.1) % |
Varian INOVA - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 306 (±1) K, pH 7.0 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | NCX3 | [U-100% 13C; U-100% 15N] | 0.5 (±0.1) mM | |
2 | HEPES | natural abundance | 20 (±0.1) mM | |
3 | beta-mercaptoethanol | natural abundance | 20 (±0.1) mM | |
4 | CaCl2 | natural abundance | 10 (±0.1) mM | |
5 | H2O | natural abundance | 95 (±0.1) % | |
6 | D2O | natural abundance | 5 (±0.1) % |
Varian INOVA - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 306 (±1) K, pH 7.0 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | NCX3 | [U-100% 13C; U-100% 15N] | 0.5 (±0.1) mM | |
2 | HEPES | natural abundance | 20 (±0.1) mM | |
3 | beta-mercaptoethanol | natural abundance | 20 (±0.1) mM | |
4 | CaCl2 | natural abundance | 10 (±0.1) mM | |
5 | H2O | natural abundance | 95 (±0.1) % | |
6 | D2O | natural abundance | 5 (±0.1) % |
Varian INOVA - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 306 (±1) K, pH 7.0 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | NCX3 | [U-100% 13C; U-100% 15N] | 0.5 (±0.1) mM | |
2 | HEPES | natural abundance | 20 (±0.1) mM | |
3 | beta-mercaptoethanol | natural abundance | 20 (±0.1) mM | |
4 | CaCl2 | natural abundance | 10 (±0.1) mM | |
5 | H2O | natural abundance | 95 (±0.1) % | |
6 | D2O | natural abundance | 5 (±0.1) % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 306 (±1) K, pH 7.0 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | NCX3 | [U-100% 13C; U-100% 15N] | 0.5 (±0.1) mM | |
2 | HEPES | natural abundance | 20 (±0.1) mM | |
3 | beta-mercaptoethanol | natural abundance | 20 (±0.1) mM | |
4 | CaCl2 | natural abundance | 10 (±0.1) mM | |
5 | H2O | natural abundance | 95 (±0.1) % | |
6 | D2O | natural abundance | 5 (±0.1) % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_18464_2lt9.nef |
Input source #2: Coordindates | 2lt9.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
-520-----530-------540-------550-------560-------570-------580-------590-------600-------610-------6 MASHHHHHHHAGIFTFECDTIHVSESIGVMEVKVLRTSGARGTVIVPFRTVEGTAKGGGEDFEDAYGELEFKNDETVKTIRVKIVDEEEYERQENFFIAL |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MASHHHHHHHAGIFTFECDTIHVSESIGVMEVKVLRTSGARGTVIVPFRTVEGTAKGGGEDFEDAYGELEFKNDETVKTIRVKIVDEEEYERQENFFIAL --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 20-------630-------640-------650-------660-------670----- GEPKWMERGISEVTDRKLTVEEEEAKRIAEMGKPVLGEHPKLEVIIEESYEFKSTVD ||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GEPKWMERGISEVTDRKLTVEEEEAKRIAEMGKPVLGEHPKLEVIIEESYEFKSTVD -------110-------120-------130-------140-------150-------
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 157 | 0 | 0 | 100.0 |
Content subtype: combined_18464_2lt9.nef
Assigned chemical shifts
-520-----530-------540-------550-------560-------570-------580-------590-------600-------610-------6 MASHHHHHHHAGIFTFECDTIHVSESIGVMEVKVLRTSGARGTVIVPFRTVEGTAKGGGEDFEDAYGELEFKNDETVKTIRVKIVDEEEYERQENFFIAL |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| |||||||| ........HHAGIFTFECDTIHVSESIGVMEVKVLRTSGARGTVIVPFRTVEGTAKGGGEDFEDAYGELEFKNDETVKTIRVKIVD......QENFFIAL 20-------630-------640-------650-------660-------670----- GEPKWMERGISEVTDRKLTVEEEEAKRIAEMGKPVLGEHPKLEVIIEESYEFKSTVD |||||||||||||||||||||||||||||||||||||||||||||| |||||| GEPKWMERGISEVTDRKLTVEEEEAKRIAEMGKPVLGEHPKLEVII.....FKSTVD
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 941 | 737 | 78.3 |
13C chemical shifts | 718 | 572 | 79.7 |
15N chemical shifts | 165 | 135 | 81.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 323 | 280 | 86.7 |
13C chemical shifts | 314 | 254 | 80.9 |
15N chemical shifts | 153 | 131 | 85.6 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 618 | 457 | 73.9 |
13C chemical shifts | 404 | 318 | 78.7 |
15N chemical shifts | 12 | 4 | 33.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 87 | 82 | 94.3 |
13C chemical shifts | 87 | 83 | 95.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 76 | 38 | 50.0 |
13C chemical shifts | 75 | 37 | 49.3 |
15N chemical shifts | 1 | 1 | 100.0 |
Distance restraints
-520-----530-------540-------550-------560-------570-------580-------590-------600-------610-------6 MASHHHHHHHAGIFTFECDTIHVSESIGVMEVKVLRTSGARGTVIVPFRTVEGTAKGGGEDFEDAYGELEFKNDETVKTIRVKIVDEEEYERQENFFIAL |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| |||||||| ........HHAGIFTFECDTIHVSESIGVMEVKVLRTSGARGTVIVPFRTVEGTAKGGGEDFEDAYGELEFKNDETVKTIRVKIVD......QENFFIAL 20-------630-------640-------650-------660-------670----- GEPKWMERGISEVTDRKLTVEEEEAKRIAEMGKPVLGEHPKLEVIIEESYEFKSTVD |||||||||||||||||||||||||||||||||||||||||||||| ||| || GEPKWMERGISEVTDRKLTVEEEEAKRIAEMGKPVLGEHPKLEVII.....FKS.VD
Dihedral angle restraints
-520-----530-------540-------550-------560-------570-------580-------590-------600-------610-------6 MASHHHHHHHAGIFTFECDTIHVSESIGVMEVKVLRTSGARGTVIVPFRTVEGTAKGGGEDFEDAYGELEFKNDETVKTIRVKIVDEEEYERQENFFIAL ||||||||||||||||||||||||||||||||||||||||||||||| |||||||||||||||||||||||||||||| |||||||| ........HHAGIFTFECDTIHVSESIGVMEVKVLRTSGARGTVIVPFRTVEGTA..GGEDFEDAYGELEFKNDETVKTIRVKIVDE.....QENFFIAL -520-----530-------540-------550-------560-------570-------580-------590-------600-------610-------6 20-------630-------640-------650-------660-------670----- GEPKWMERGISEVTDRKLTVEEEEAKRIAEMGKPVLGEHPKLEVIIEESYEFKSTVD | |||||| |||||||||||||||||||||||||||||| G.PKWMER.........LTVEEEEAKRIAEMGKPVLGEHPKLEVIIE 20-------630-------640-------650-------660-----