Calcium saturated form of human C85M S100A1 mutant
GSELETAMET LINVFHAHSG KEGDKYKLSK KELKELLQTE LSGFLDAQKD VDAVDKVMKE LDENGDGEVD FQEYVVLVAA LTVAMNNFFW ENS
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 90.7 % (979 of 1079) | 90.3 % (502 of 556) | 90.7 % (382 of 421) | 93.1 % (95 of 102) |
Backbone | 94.1 % (525 of 558) | 93.2 % (179 of 192) | 94.9 % (259 of 273) | 93.5 % (87 of 93) |
Sidechain | 88.5 % (538 of 608) | 88.7 % (323 of 364) | 88.1 % (207 of 235) | 88.9 % (8 of 9) |
Aromatic | 55.8 % (48 of 86) | 55.8 % (24 of 43) | 54.8 % (23 of 42) | 100.0 % (1 of 1) |
Methyl | 97.2 % (103 of 106) | 96.2 % (51 of 53) | 98.1 % (52 of 53) |
1. S100A1C85M
GSELETAMET LINVFHAHSG KEGDKYKLSK KELKELLQTE LSGFLDAQKD VDAVDKVMKE LDENGDGEVD FQEYVVLVAA LTVAMNNFFW ENSSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 (±0.1) K, pH 7.0 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | S100A1C85M | [U-98% 13C; U-98% 15N] | 1 mM | |
2 | TRIS | [U-99% 2H] | 50 mM | |
3 | sodium chloride | natural abundance | 50 mM | |
4 | CALCIUM ION | natural abundance | 10 mM | |
5 | D2O | [U-99% 2H] | 10 % | |
6 | H2O | natural abundance | 90 % |
Solvent system 100% D2O, Pressure 1 atm, Temperature 310 (±0.1) K, pH 7.0 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | S100A1C85M | [U-98% 13C; U-98% 15N] | 1 mM | |
8 | TRIS | [U-99% 2H] | 50 mM | |
9 | sodium chloride | natural abundance | 50 mM | |
10 | CALCIUM ION | natural abundance | 10 mM | |
11 | D2O | [U-99% 2H] | 100 % |
Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 (±0.1) K, pH 7.0 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
12 | S100A1C85M | [U-99% 15N] | 1 mM | |
13 | TRIS | [U-2H] | 50 mM | |
14 | sodium chloride | natural abundance | 50 mM | |
15 | CALCIUM ION | natural abundance | 10 mM | |
16 | D2O | [U-99% 2H] | 10 % | |
17 | H2O | natural abundance | 90 % |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | external | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | external | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | external | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | external | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | external | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | external | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | external | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | external | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | external | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | external | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | external | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | external | indirect | 0.1013291 |
Pressure 1 atm, Temperature 310 (±0.1) K, pH 7.0 (±0.1)
Experiment name 1H-15N HSQC type R1/R2
Pressure 1 atm, Temperature 310 (±0.1) K, pH 7.0 (±0.1)
Experiment name 1H-15N HSQC type R1/R2
Pressure 1 atm, Temperature 310 (±0.1) K, pH 7.0 (±0.1)
Experiment name 1H-15N HSQC type NOE
Pressure 1 atm, Temperature 310 (±0.1) K, pH 7.0 (±0.1)
Varian UnityPlus - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 (±0.1) K, pH 7.0 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | S100A1C85M | [U-98% 13C; U-98% 15N] | 1 mM | |
2 | TRIS | [U-99% 2H] | 50 mM | |
3 | sodium chloride | natural abundance | 50 mM | |
4 | CALCIUM ION | natural abundance | 10 mM | |
5 | D2O | [U-99% 2H] | 10 % | |
6 | H2O | natural abundance | 90 % |
Varian UnityPlus - 500 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 310 (±0.1) K, pH 7.0 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | S100A1C85M | [U-98% 13C; U-98% 15N] | 1 mM | |
8 | TRIS | [U-99% 2H] | 50 mM | |
9 | sodium chloride | natural abundance | 50 mM | |
10 | CALCIUM ION | natural abundance | 10 mM | |
11 | D2O | [U-99% 2H] | 100 % |
Varian Varian NMR System - 700 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 310 (±0.1) K, pH 7.0 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | S100A1C85M | [U-98% 13C; U-98% 15N] | 1 mM | |
8 | TRIS | [U-99% 2H] | 50 mM | |
9 | sodium chloride | natural abundance | 50 mM | |
10 | CALCIUM ION | natural abundance | 10 mM | |
11 | D2O | [U-99% 2H] | 100 % |
Varian Varian NMR System - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 (±0.1) K, pH 7.0 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | S100A1C85M | [U-98% 13C; U-98% 15N] | 1 mM | |
2 | TRIS | [U-99% 2H] | 50 mM | |
3 | sodium chloride | natural abundance | 50 mM | |
4 | CALCIUM ION | natural abundance | 10 mM | |
5 | D2O | [U-99% 2H] | 10 % | |
6 | H2O | natural abundance | 90 % |
Varian Varian NMR System - 700 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 310 (±0.1) K, pH 7.0 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | S100A1C85M | [U-98% 13C; U-98% 15N] | 1 mM | |
8 | TRIS | [U-99% 2H] | 50 mM | |
9 | sodium chloride | natural abundance | 50 mM | |
10 | CALCIUM ION | natural abundance | 10 mM | |
11 | D2O | [U-99% 2H] | 100 % |
Varian Varian NMR System - 700 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 310 (±0.1) K, pH 7.0 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | S100A1C85M | [U-98% 13C; U-98% 15N] | 1 mM | |
8 | TRIS | [U-99% 2H] | 50 mM | |
9 | sodium chloride | natural abundance | 50 mM | |
10 | CALCIUM ION | natural abundance | 10 mM | |
11 | D2O | [U-99% 2H] | 100 % |
Varian UnityPlus - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 (±0.1) K, pH 7.0 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | S100A1C85M | [U-98% 13C; U-98% 15N] | 1 mM | |
2 | TRIS | [U-99% 2H] | 50 mM | |
3 | sodium chloride | natural abundance | 50 mM | |
4 | CALCIUM ION | natural abundance | 10 mM | |
5 | D2O | [U-99% 2H] | 10 % | |
6 | H2O | natural abundance | 90 % |
Varian UnityPlus - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 (±0.1) K, pH 7.0 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | S100A1C85M | [U-98% 13C; U-98% 15N] | 1 mM | |
2 | TRIS | [U-99% 2H] | 50 mM | |
3 | sodium chloride | natural abundance | 50 mM | |
4 | CALCIUM ION | natural abundance | 10 mM | |
5 | D2O | [U-99% 2H] | 10 % | |
6 | H2O | natural abundance | 90 % |
Varian UnityPlus - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 (±0.1) K, pH 7.0 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | S100A1C85M | [U-98% 13C; U-98% 15N] | 1 mM | |
2 | TRIS | [U-99% 2H] | 50 mM | |
3 | sodium chloride | natural abundance | 50 mM | |
4 | CALCIUM ION | natural abundance | 10 mM | |
5 | D2O | [U-99% 2H] | 10 % | |
6 | H2O | natural abundance | 90 % |
Varian UnityPlus - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 (±0.1) K, pH 7.0 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | S100A1C85M | [U-98% 13C; U-98% 15N] | 1 mM | |
2 | TRIS | [U-99% 2H] | 50 mM | |
3 | sodium chloride | natural abundance | 50 mM | |
4 | CALCIUM ION | natural abundance | 10 mM | |
5 | D2O | [U-99% 2H] | 10 % | |
6 | H2O | natural abundance | 90 % |
Varian INOVA - 400 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 (±0.1) K, pH 7.0 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
12 | S100A1C85M | [U-99% 15N] | 1 mM | |
13 | TRIS | [U-2H] | 50 mM | |
14 | sodium chloride | natural abundance | 50 mM | |
15 | CALCIUM ION | natural abundance | 10 mM | |
16 | D2O | [U-99% 2H] | 10 % | |
17 | H2O | natural abundance | 90 % |
Varian INOVA - 400 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 (±0.1) K, pH 7.0 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
12 | S100A1C85M | [U-99% 15N] | 1 mM | |
13 | TRIS | [U-2H] | 50 mM | |
14 | sodium chloride | natural abundance | 50 mM | |
15 | CALCIUM ION | natural abundance | 10 mM | |
16 | D2O | [U-99% 2H] | 10 % | |
17 | H2O | natural abundance | 90 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_18545_2lux.nef |
Input source #2: Coordindates | 2lux.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) |
---|---|---|---|---|
1:62:ASP:OD2 | 3:2:CA:CA | unknown | unknown | n/a |
2:62:ASP:OD2 | 3:4:CA:CA | unknown | unknown | n/a |
2:66:ASP:OD2 | 3:4:CA:CA | unknown | unknown | n/a |
1:66:ASP:OD2 | 3:2:CA:CA | unknown | unknown | n/a |
1:73:GLU:OE1 | 3:2:CA:CA | unknown | unknown | n/a |
2:73:GLU:OE1 | 3:4:CA:CA | unknown | unknown | n/a |
2:32:GLU:OE2 | 3:3:CA:CA | unknown | unknown | n/a |
1:32:GLU:OE2 | 3:1:CA:CA | unknown | unknown | n/a |
2:22:GLU:O | 3:3:CA:CA | unknown | unknown | n/a |
1:22:GLU:O | 3:1:CA:CA | unknown | unknown | n/a |
1:64:ASN:OD1 | 3:2:CA:CA | unknown | unknown | n/a |
2:64:ASN:OD1 | 3:4:CA:CA | unknown | unknown | n/a |
1:27:LYS:O | 3:1:CA:CA | unknown | unknown | n/a |
2:27:LYS:O | 3:3:CA:CA | unknown | unknown | n/a |
1:19:SER:O | 3:1:CA:CA | unknown | unknown | n/a |
2:19:SER:O | 3:3:CA:CA | unknown | unknown | n/a |
1:68:GLU:O | 3:2:CA:CA | unknown | unknown | n/a |
2:68:GLU:O | 3:4:CA:CA | unknown | unknown | n/a |
1:24:ASP:O | 3:1:CA:CA | unknown | unknown | n/a |
2:24:ASP:O | 3:3:CA:CA | unknown | unknown | n/a |
2:73:GLU:OE2 | 3:4:CA:CA | unknown | unknown | n/a |
1:73:GLU:OE2 | 3:2:CA:CA | unknown | unknown | n/a |
1:19:SER:OG | 3:1:CA:CA | unknown | unknown | n/a |
2:19:SER:OG | 3:3:CA:CA | unknown | unknown | n/a |
1:62:ASP:OD1 | 3:2:CA:CA | unknown | unknown | n/a |
2:62:ASP:OD1 | 3:4:CA:CA | unknown | unknown | n/a |
2:32:GLU:OE1 | 3:3:CA:CA | unknown | unknown | n/a |
1:32:GLU:OE1 | 3:1:CA:CA | unknown | unknown | n/a |
1:66:ASP:OD1 | 3:2:CA:CA | unknown | unknown | n/a |
2:66:ASP:OD1 | 3:4:CA:CA | unknown | unknown | n/a |
Non-standard residues
Chain_ID | Seq_ID | Comp_ID | Chem_comp_name | Experimental evidences |
---|---|---|---|---|
C | 1 | CA | CALCIUM ION | None |
C | 2 | CA | CALCIUM ION | None |
C | 3 | CA | CALCIUM ION | None |
C | 4 | CA | CALCIUM ION | None |
Sequence alignments
--------10--------20--------30--------40--------50--------60--------70--------80--------90--- GSELETAMETLINVFHAHSGKEGDKYKLSKKELKELLQTELSGFLDAQKDVDAVDKVMKELDENGDGEVDFQEYVVLVAALTVAMNNFFWENS ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GSELETAMETLINVFHAHSGKEGDKYKLSKKELKELLQTELSGFLDAQKDVDAVDKVMKELDENGDGEVDFQEYVVLVAALTVAMNNFFWENS
--------10--------20--------30--------40--------50--------60--------70--------80--------90--- GSELETAMETLINVFHAHSGKEGDKYKLSKKELKELLQTELSGFLDAQKDVDAVDKVMKELDENGDGEVDFQEYVVLVAALTVAMNNFFWENS ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GSELETAMETLINVFHAHSGKEGDKYKLSKKELKELLQTELSGFLDAQKDVDAVDKVMKELDENGDGEVDFQEYVVLVAALTVAMNNFFWENS
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 93 | 0 | 0 | 100.0 |
B | B | 93 | 0 | 0 | 100.0 |
Content subtype: combined_18545_2lux.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90--- GSELETAMETLINVFHAHSGKEGDKYKLSKKELKELLQTELSGFLDAQKDVDAVDKVMKELDENGDGEVDFQEYVVLVAALTVAMNNFFWENS ||||||||||||||||||||||| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GSELETAMETLINVFHAHSGKEG.KYKLSKKELKELLQTELSGFLDAQKDVDAVDKVMKELDENGDGEVDFQEYVVLVAALTVAMNNFFWENS
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
90 | TRP | CE2 | 137.815 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 556 | 516 | 92.8 |
13C chemical shifts | 421 | 384 | 91.2 |
15N chemical shifts | 102 | 94 | 92.2 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 192 | 184 | 95.8 |
13C chemical shifts | 186 | 175 | 94.1 |
15N chemical shifts | 93 | 86 | 92.5 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 364 | 332 | 91.2 |
13C chemical shifts | 235 | 209 | 88.9 |
15N chemical shifts | 9 | 8 | 88.9 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 56 | 56 | 100.0 |
13C chemical shifts | 56 | 56 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 43 | 24 | 55.8 |
13C chemical shifts | 42 | 23 | 54.8 |
15N chemical shifts | 1 | 1 | 100.0 |
Covalent bonds
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90--- GSELETAMETLINVFHAHSGKEGDKYKLSKKELKELLQTELSGFLDAQKDVDAVDKVMKELDENGDGEVDFQEYVVLVAALTVAMNNFFWENS |||||||||||||||||||||| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GSELETAMETLINVFHAHSGKE..KYKLSKKELKELLQTELSGFLDAQKDVDAVDKVMKELDENGDGEVDFQEYVVLVAALTVAMNNFFWENS
--------10--------20--------30--------40--------50--------60--------70--------80--------90--- GSELETAMETLINVFHAHSGKEGDKYKLSKKELKELLQTELSGFLDAQKDVDAVDKVMKELDENGDGEVDFQEYVVLVAALTVAMNNFFWENS |||||||||||||||||||||| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GSELETAMETLINVFHAHSGKE..KYKLSKKELKELLQTELSGFLDAQKDVDAVDKVMKELDENGDGEVDFQEYVVLVAALTVAMNNFFWENS
--------10--------20--------30--------40--------50--------60--------70--------80--------90--- GSELETAMETLINVFHAHSGKEGDKYKLSKKELKELLQTELSGFLDAQKDVDAVDKVMKELDENGDGEVDFQEYVVLVAALTVAMNNFFWENS ||| ||| |||||||||| || ||| ||| ||| || |||||||| || | || ||| || || || || | .SEL.TAM..LINVFHAHSG........SK.ELK.LLQ.ELS.FL..QKDVDAVD.VM...D.......DF.EYV.LV..LT.AM..FF.E --------10--------20--------30--------40--------50--------60--------70--------80--------90-
--------10--------20--------30--------40--------50--------60--------70--------80--------90--- GSELETAMETLINVFHAHSGKEGDKYKLSKKELKELLQTELSGFLDAQKDVDAVDKVMKELDENGDGEVDFQEYVVLVAALTVAMNNFFWENS ||| ||| |||||||||| || ||| ||| ||| || |||||||| || | || ||| || || || || | .SEL.TAM..LINVFHAHSG........SK.ELK.LLQ.ELS.FL..QKDVDAVD.VM...D.......DF.EYV.LV..LT.AM..FF.E --------10--------20--------30--------40--------50--------60--------70--------80--------90-
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90--- GSELETAMETLINVFHAHSGKEGDKYKLSKKELKELLQTELSGFLDAQKDVDAVDKVMKELDENGDGEVDFQEYVVLVAALTVAMNNFFWENS |||||||||||||||||||||| ||||||||||||||||||||||| |||||||||||| ||||||||||||||||||||||| GSELETAMETLINVFHAHSGKE...YKLSKKELKELLQTELSGFLDAQ...DAVDKVMKELDE......DFQEYVVLVAALTVAMNNFFWEN --------10--------20--------30--------40--------50--------60--------70--------80--------90--
--------10--------20--------30--------40--------50--------60--------70--------80--------90--- GSELETAMETLINVFHAHSGKEGDKYKLSKKELKELLQTELSGFLDAQKDVDAVDKVMKELDENGDGEVDFQEYVVLVAALTVAMNNFFWENS |||||||||||||||||||||| ||||||||||||||||||||||| |||||||||||| ||||||||||||||||||||||| GSELETAMETLINVFHAHSGKE...YKLSKKELKELLQTELSGFLDAQ...DAVDKVMKELDE......DFQEYVVLVAALTVAMNNFFWEN --------10--------20--------30--------40--------50--------60--------70--------80--------90--