Solution structure of Ca2+-bound yCaM
SSNLTEEQIA EFKEAFALFD KDNNGSISSS ELATVMRSLG LSPSEAEVND LMNEIDVDGN HQIEFSEFLA LMSRQLKSND SEQELLEAFK VFDKNGDGLI SAAELKHVLT SIGEKLTDAE LEHHHHHH
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 92.1 % (1335 of 1450) | 94.4 % (706 of 748) | 88.6 % (499 of 563) | 93.5 % (130 of 139) |
Backbone | 93.1 % (713 of 766) | 94.6 % (247 of 261) | 92.1 % (348 of 378) | 92.9 % (118 of 127) |
Sidechain | 91.4 % (737 of 806) | 94.3 % (459 of 487) | 86.6 % (266 of 307) | 100.0 % (12 of 12) |
Aromatic | 55.9 % (57 of 102) | 70.6 % (36 of 51) | 41.2 % (21 of 51) | |
Methyl | 98.5 % (134 of 136) | 100.0 % (68 of 68) | 97.1 % (66 of 68) |
1. yCaM 123
SSNLTEEQIA EFKEAFALFD KDNNGSISSS ELATVMRSLG LSPSEAEVND LMNEIDVDGN HQIEFSEFLA LMSRQLKSND SEQELLEAFK VFDKNGDGLI SAAELKHVLT SIGEKLTDAE LEHHHHHHSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | yCaM_123 | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | MES | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 150 mM | |
4 | CaCl2 | natural abundance | 5 mM |
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 - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | yCaM_123 | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | MES | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 150 mM | |
4 | CaCl2 | natural abundance | 5 mM |
Varian INOVA - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | yCaM_123 | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | MES | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 150 mM | |
4 | CaCl2 | natural abundance | 5 mM |
Varian INOVA - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | yCaM_123 | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | MES | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 150 mM | |
4 | CaCl2 | natural abundance | 5 mM |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | yCaM_123 | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | MES | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 150 mM | |
4 | CaCl2 | natural abundance | 5 mM |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | yCaM_123 | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | MES | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 150 mM | |
4 | CaCl2 | natural abundance | 5 mM |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | yCaM_123 | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | MES | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 150 mM | |
4 | CaCl2 | natural abundance | 5 mM |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | yCaM_123 | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | MES | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 150 mM | |
4 | CaCl2 | natural abundance | 5 mM |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | yCaM_123 | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | MES | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 150 mM | |
4 | CaCl2 | natural abundance | 5 mM |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | yCaM_123 | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | MES | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 150 mM | |
4 | CaCl2 | natural abundance | 5 mM |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | yCaM_123 | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | MES | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 150 mM | |
4 | CaCl2 | natural abundance | 5 mM |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | yCaM_123 | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | MES | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 150 mM | |
4 | CaCl2 | natural abundance | 5 mM |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | yCaM_123 | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | MES | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 150 mM | |
4 | CaCl2 | natural abundance | 5 mM |
Varian INOVA - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | yCaM_123 | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | MES | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 150 mM | |
4 | CaCl2 | natural abundance | 5 mM |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | yCaM_123 | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | MES | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 150 mM | |
4 | CaCl2 | natural abundance | 5 mM |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | yCaM_123 | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | MES | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 150 mM | |
4 | CaCl2 | natural abundance | 5 mM |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | yCaM_123 | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | MES | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 150 mM | |
4 | CaCl2 | natural abundance | 5 mM |
Varian INOVA - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | yCaM_123 | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | MES | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 150 mM | |
4 | CaCl2 | natural abundance | 5 mM |
Varian INOVA - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | yCaM_123 | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | MES | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 150 mM | |
4 | CaCl2 | natural abundance | 5 mM |
Varian INOVA - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | yCaM_123 | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | MES | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 150 mM | |
4 | CaCl2 | natural abundance | 5 mM |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_17849_2lhh.nef |
Input source #2: Coordindates | 2lhh.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…) |
---|---|---|---|---|
1:60:ASN:OD1 | 2:2:CA:CA | unknown | unknown | n/a |
1:67:GLU:OE2 | 2:2:CA:CA | unknown | unknown | n/a |
1:67:GLU:OE1 | 2:2:CA:CA | unknown | unknown | n/a |
1:26:SER:O | 2:1:CA:CA | unknown | unknown | n/a |
1:99:LEU:O | 2:3:CA:CA | unknown | unknown | n/a |
1:104:GLU:OE2 | 2:3:CA:CA | unknown | unknown | n/a |
1:62:GLN:O | 2:2:CA:CA | unknown | unknown | n/a |
1:20:ASP:OD1 | 2:1:CA:CA | unknown | unknown | n/a |
1:104:GLU:OE1 | 2:3:CA:CA | unknown | unknown | n/a |
1:95:ASN:OD1 | 2:3:CA:CA | unknown | unknown | n/a |
1:24:ASN:OD1 | 2:1:CA:CA | unknown | unknown | n/a |
1:97:ASP:OD1 | 2:3:CA:CA | unknown | unknown | n/a |
1:56:ASP:OD1 | 2:2:CA:CA | unknown | unknown | n/a |
1:31:GLU:OE2 | 2:1:CA:CA | unknown | unknown | n/a |
1:31:GLU:OE1 | 2:1:CA:CA | unknown | unknown | n/a |
1:93:ASP:OD1 | 2:3:CA:CA | unknown | unknown | n/a |
1:58:ASP:OD2 | 2:2:CA:CA | unknown | unknown | n/a |
1:22:ASP:OD2 | 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 |
B | 3 | CA | CALCIUM ION | None |
Sequence alignments
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 SSNLTEEQIAEFKEAFALFDKDNNGSISSSELATVMRSLGLSPSEAEVNDLMNEIDVDGNHQIEFSEFLALMSRQLKSNDSEQELLEAFKVFDKNGDGLI |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| SSNLTEEQIAEFKEAFALFDKDNNGSISSSELATVMRSLGLSPSEAEVNDLMNEIDVDGNHQIEFSEFLALMSRQLKSNDSEQELLEAFKVFDKNGDGLI -------110-------120-------- SAAELKHVLTSIGEKLTDAELEHHHHHH |||||||||||||||||||||||||||| SAAELKHVLTSIGEKLTDAELEHHHHHH
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 128 | 0 | 0 | 100.0 |
Content subtype: combined_17849_2lhh.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 SSNLTEEQIAEFKEAFALFDKDNNGSISSSELATVMRSLGLSPSEAEVNDLMNEIDVDGNHQIEFSEFLALMSRQLKSNDSEQELLEAFKVFDKNGDGLI |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| |||||||||||||||||||||||| .SNLTEEQIAEFKEAFALFDKDNNGSISSSELATVMRSLGLSPSEAEVNDLMNEIDVDGNHQIEFSEFLALMSRQ.KSNDSEQELLEAFKVFDKNGDGLI --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110-------120-------- SAAELKHVLTSIGEKLTDAELEHHHHHH ||||||||||||||||||||||| SAAELKHVLTSIGEKLTDAELEH -------110-------120---
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
3 | ASN | CG | 177.181 |
5 | THR | HG1 | 5.714 |
8 | GLN | CD | 179.914 |
23 | ASN | CG | 178.253 |
24 | ASN | CG | 179.752 |
37 | ARG | CZ | 159.338 |
49 | ASN | CG | 176.361 |
53 | ASN | CG | 176.328 |
60 | ASN | CG | 179.035 |
62 | GLN | CD | 180.011 |
74 | ARG | CZ | 159.678 |
75 | GLN | CD | 180.008 |
79 | ASN | CG | 177.062 |
83 | GLN | CD | 180.157 |
95 | ASN | CG | 178.182 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 748 | 694 | 92.8 |
13C chemical shifts | 563 | 497 | 88.3 |
15N chemical shifts | 141 | 130 | 92.2 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 261 | 242 | 92.7 |
13C chemical shifts | 256 | 232 | 90.6 |
15N chemical shifts | 127 | 116 | 91.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 487 | 452 | 92.8 |
13C chemical shifts | 307 | 265 | 86.3 |
15N chemical shifts | 14 | 14 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 71 | 69 | 97.2 |
13C chemical shifts | 71 | 69 | 97.2 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 51 | 36 | 70.6 |
13C chemical shifts | 51 | 21 | 41.2 |
Covalent bonds
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 SSNLTEEQIAEFKEAFALFDKDNNGSISSSELATVMRSLGLSPSEAEVNDLMNEIDVDGNHQIEFSEFLALMSRQLKSNDSEQELLEAFKVFDKNGDGLI ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| |||||||||||||||||||||||| ..NLTEEQIAEFKEAFALFDKDNNGSISSSELATVMRSLGLSPSEAEVNDLMNEIDVDGNHQIEFSEFLALMSRQ.KSNDSEQELLEAFKVFDKNGDGLI --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110-------120-------- SAAELKHVLTSIGEKLTDAELEHHHHHH ||||||||||||||||||||||| SAAELKHVLTSIGEKLTDAELEH -------110-------120---
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 SSNLTEEQIAEFKEAFALFDKDNNGSISSSELATVMRSLGLSPSEAEVNDLMNEIDVDGNHQIEFSEFLALMSRQLKSNDSEQELLEAFKVFDKNGDGLI ||||||||||||||||||||||||||||||||||||| ||||||||||||||||||||||||||||||||| |||||||||||||||||| ..NLTEEQIAEFKEAFALFDKDNNGSISSSELATVMRSL.LSPSEAEVNDLMNEIDVDGNHQIEFSEFLALMS.........QELLEAFKVFDKNGDGLI --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110-------120-------- SAAELKHVLTSIGEKLTDAELEHHHHHH |||||||||||| ||||| SAAELKHVLTSI.....DAELE -------110-------120--