solution structure of human apo-S100A1 C85M
GSELETAMET LINVFHAHSG KEGDKYKLSK KELKELLQTE LSGFLDAQKD VDAVDKVMKE LDENGDGEVD FQEYVVLVAA LTVAMNNFFW ENS
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 96.1 % (1037 of 1079) | 97.7 % (543 of 556) | 94.5 % (398 of 421) | 94.1 % (96 of 102) |
Backbone | 94.1 % (525 of 558) | 96.4 % (185 of 192) | 92.7 % (253 of 273) | 93.5 % (87 of 93) |
Sidechain | 98.4 % (598 of 608) | 98.4 % (358 of 364) | 98.3 % (231 of 235) | 100.0 % (9 of 9) |
Aromatic | 95.3 % (82 of 86) | 95.3 % (41 of 43) | 95.2 % (40 of 42) | 100.0 % (1 of 1) |
Methyl | 100.0 % (106 of 106) | 100.0 % (53 of 53) | 100.0 % (53 of 53) |
1. S100A1C85M
GSELETAMET LINVFHAHSG KEGDKYKLSK KELKELLQTE LSGFLDAQKD VDAVDKVMKE LDENGDGEVD FQEYVVLVAA LTVAMNNFFW ENSSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 6.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | TRIS-d11 | natural abundance | 50 mM | |
2 | D2O | natural abundance | 10 % | |
3 | sodium chloride | natural abundance | 50 mM | |
4 | S100A1C85M | [U-99% 13C; U-99% 15N] | 1 mM | |
5 | H2O | natural abundance | 90 % |
Solvent system 100% D2O, Pressure 1 atm, Temperature 310 K, pH 6.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | TRIS-d11 | natural abundance | 50 mM | |
7 | sodium chloride | natural abundance | 50 mM | |
8 | S100A1C85M | [U-99% 13C; U-99% 15N] | 1 mM | |
9 | D2O | natural abundance | 100 % |
Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 6.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
10 | TRIS-d11 | natural abundance | 50 mM | |
11 | D2O | natural abundance | 10 % | |
12 | sodium chloride | natural abundance | 50 mM | |
13 | S100A1C85M | [U-99% 15N] | 1 mM | |
14 | 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 K, pH 6.8
Experiment name 2D 1H-15N T1 relaxation
Pressure 1 atm, Temperature 310 K, pH 6.8
Experiment name 2D 1H-15N T2 relaxation
Pressure 1 atm, Temperature 310 K, pH 6.8
Experiment name 2D 1H-15N heteronuclear NOE
Pressure 1 atm, Temperature 310 K, pH 6.8
Varian Varian NMR System - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 6.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | TRIS-d11 | natural abundance | 50 mM | |
2 | D2O | natural abundance | 10 % | |
3 | sodium chloride | natural abundance | 50 mM | |
4 | S100A1C85M | [U-99% 13C; U-99% 15N] | 1 mM | |
5 | H2O | natural abundance | 90 % |
Varian Varian NMR System - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 6.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | TRIS-d11 | natural abundance | 50 mM | |
2 | D2O | natural abundance | 10 % | |
3 | sodium chloride | natural abundance | 50 mM | |
4 | S100A1C85M | [U-99% 13C; U-99% 15N] | 1 mM | |
5 | H2O | natural abundance | 90 % |
Varian Varian NMR System - 800 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 310 K, pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | TRIS-d11 | natural abundance | 50 mM | |
7 | sodium chloride | natural abundance | 50 mM | |
8 | S100A1C85M | [U-99% 13C; U-99% 15N] | 1 mM | |
9 | D2O | natural abundance | 100 % |
Varian Varian NMR System - 800 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 310 K, pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | TRIS-d11 | natural abundance | 50 mM | |
7 | sodium chloride | natural abundance | 50 mM | |
8 | S100A1C85M | [U-99% 13C; U-99% 15N] | 1 mM | |
9 | D2O | natural abundance | 100 % |
Varian Varian NMR System - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 6.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | TRIS-d11 | natural abundance | 50 mM | |
2 | D2O | natural abundance | 10 % | |
3 | sodium chloride | natural abundance | 50 mM | |
4 | S100A1C85M | [U-99% 13C; U-99% 15N] | 1 mM | |
5 | H2O | natural abundance | 90 % |
Varian Varian NMR System - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 6.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | TRIS-d11 | natural abundance | 50 mM | |
2 | D2O | natural abundance | 10 % | |
3 | sodium chloride | natural abundance | 50 mM | |
4 | S100A1C85M | [U-99% 13C; U-99% 15N] | 1 mM | |
5 | H2O | natural abundance | 90 % |
Varian Varian NMR System - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 6.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | TRIS-d11 | natural abundance | 50 mM | |
2 | D2O | natural abundance | 10 % | |
3 | sodium chloride | natural abundance | 50 mM | |
4 | S100A1C85M | [U-99% 13C; U-99% 15N] | 1 mM | |
5 | H2O | natural abundance | 90 % |
Varian Varian NMR System - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 6.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | TRIS-d11 | natural abundance | 50 mM | |
2 | D2O | natural abundance | 10 % | |
3 | sodium chloride | natural abundance | 50 mM | |
4 | S100A1C85M | [U-99% 13C; U-99% 15N] | 1 mM | |
5 | H2O | natural abundance | 90 % |
Varian Varian NMR System - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 6.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | TRIS-d11 | natural abundance | 50 mM | |
2 | D2O | natural abundance | 10 % | |
3 | sodium chloride | natural abundance | 50 mM | |
4 | S100A1C85M | [U-99% 13C; U-99% 15N] | 1 mM | |
5 | H2O | natural abundance | 90 % |
Varian Varian NMR System - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 6.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | TRIS-d11 | natural abundance | 50 mM | |
2 | D2O | natural abundance | 10 % | |
3 | sodium chloride | natural abundance | 50 mM | |
4 | S100A1C85M | [U-99% 13C; U-99% 15N] | 1 mM | |
5 | H2O | natural abundance | 90 % |
Varian Varian NMR System - 800 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 310 K, pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | TRIS-d11 | natural abundance | 50 mM | |
7 | sodium chloride | natural abundance | 50 mM | |
8 | S100A1C85M | [U-99% 13C; U-99% 15N] | 1 mM | |
9 | D2O | natural abundance | 100 % |
Varian Varian NMR System - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 6.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | TRIS-d11 | natural abundance | 50 mM | |
2 | D2O | natural abundance | 10 % | |
3 | sodium chloride | natural abundance | 50 mM | |
4 | S100A1C85M | [U-99% 13C; U-99% 15N] | 1 mM | |
5 | H2O | natural abundance | 90 % |
Varian Varian NMR System - 800 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 310 K, pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | TRIS-d11 | natural abundance | 50 mM | |
7 | sodium chloride | natural abundance | 50 mM | |
8 | S100A1C85M | [U-99% 13C; U-99% 15N] | 1 mM | |
9 | D2O | natural abundance | 100 % |
Varian Varian NMR System - 800 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 310 K, pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | TRIS-d11 | natural abundance | 50 mM | |
7 | sodium chloride | natural abundance | 50 mM | |
8 | S100A1C85M | [U-99% 13C; U-99% 15N] | 1 mM | |
9 | D2O | natural abundance | 100 % |
Varian INOVA - 400 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 6.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
10 | TRIS-d11 | natural abundance | 50 mM | |
11 | D2O | natural abundance | 10 % | |
12 | sodium chloride | natural abundance | 50 mM | |
13 | S100A1C85M | [U-99% 15N] | 1 mM | |
14 | H2O | natural abundance | 90 % |
Varian UnityPlus - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 6.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
10 | TRIS-d11 | natural abundance | 50 mM | |
11 | D2O | natural abundance | 10 % | |
12 | sodium chloride | natural abundance | 50 mM | |
13 | S100A1C85M | [U-99% 15N] | 1 mM | |
14 | H2O | natural abundance | 90 % |
Varian Varian NMR System - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 6.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
10 | TRIS-d11 | natural abundance | 50 mM | |
11 | D2O | natural abundance | 10 % | |
12 | sodium chloride | natural abundance | 50 mM | |
13 | S100A1C85M | [U-99% 15N] | 1 mM | |
14 | H2O | natural abundance | 90 % |
Varian INOVA - 400 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 6.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
10 | TRIS-d11 | natural abundance | 50 mM | |
11 | D2O | natural abundance | 10 % | |
12 | sodium chloride | natural abundance | 50 mM | |
13 | S100A1C85M | [U-99% 15N] | 1 mM | |
14 | H2O | natural abundance | 90 % |
Varian UnityPlus - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 6.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
10 | TRIS-d11 | natural abundance | 50 mM | |
11 | D2O | natural abundance | 10 % | |
12 | sodium chloride | natural abundance | 50 mM | |
13 | S100A1C85M | [U-99% 15N] | 1 mM | |
14 | H2O | natural abundance | 90 % |
Varian Varian NMR System - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 6.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
10 | TRIS-d11 | natural abundance | 50 mM | |
11 | D2O | natural abundance | 10 % | |
12 | sodium chloride | natural abundance | 50 mM | |
13 | S100A1C85M | [U-99% 15N] | 1 mM | |
14 | H2O | natural abundance | 90 % |
Varian INOVA - 400 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 6.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
10 | TRIS-d11 | natural abundance | 50 mM | |
11 | D2O | natural abundance | 10 % | |
12 | sodium chloride | natural abundance | 50 mM | |
13 | S100A1C85M | [U-99% 15N] | 1 mM | |
14 | H2O | natural abundance | 90 % |
Varian UnityPlus - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 6.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
10 | TRIS-d11 | natural abundance | 50 mM | |
11 | D2O | natural abundance | 10 % | |
12 | sodium chloride | natural abundance | 50 mM | |
13 | S100A1C85M | [U-99% 15N] | 1 mM | |
14 | H2O | natural abundance | 90 % |
Varian Varian NMR System - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 6.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
10 | TRIS-d11 | natural abundance | 50 mM | |
11 | D2O | natural abundance | 10 % | |
12 | sodium chloride | natural abundance | 50 mM | |
13 | S100A1C85M | [U-99% 15N] | 1 mM | |
14 | H2O | natural abundance | 90 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_18087_2lls.nef |
Input source #2: Coordindates | 2lls.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
--------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_18087_2lls.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90--- GSELETAMETLINVFHAHSGKEGDKYKLSKKELKELLQTELSGFLDAQKDVDAVDKVMKELDENGDGEVDFQEYVVLVAALTVAMNNFFWENS ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GSELETAMETLINVFHAHSGKEGDKYKLSKKELKELLQTELSGFLDAQKDVDAVDKVMKELDENGDGEVDFQEYVVLVAALTVAMNNFFWENS
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
16 | HIS | HD1 | 7.088 |
16 | HIS | HE2 | 7.519 |
18 | HIS | HD1 | 7.606 |
18 | HIS | HE2 | 8.161 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 556 | 542 | 97.5 |
13C chemical shifts | 421 | 396 | 94.1 |
15N chemical shifts | 102 | 95 | 93.1 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 192 | 184 | 95.8 |
13C chemical shifts | 186 | 165 | 88.7 |
15N chemical shifts | 93 | 86 | 92.5 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 364 | 358 | 98.4 |
13C chemical shifts | 235 | 231 | 98.3 |
15N chemical shifts | 9 | 9 | 100.0 |
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 | 41 | 95.3 |
13C chemical shifts | 42 | 40 | 95.2 |
15N chemical shifts | 1 | 1 | 100.0 |
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90--- GSELETAMETLINVFHAHSGKEGDKYKLSKKELKELLQTELSGFLDAQKDVDAVDKVMKELDENGDGEVDFQEYVVLVAALTVAMNNFFWENS |||||||||||||||||||||| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GSELETAMETLINVFHAHSGKE.DKYKLSKKELKELLQTELSGFLDAQKDVDAVDKVMKELDENGDGEVDFQEYVVLVAALTVAMNNFFWENS
--------10--------20--------30--------40--------50--------60--------70--------80--------90--- GSELETAMETLINVFHAHSGKEGDKYKLSKKELKELLQTELSGFLDAQKDVDAVDKVMKELDENGDGEVDFQEYVVLVAALTVAMNNFFWENS |||||||||||||||||||||| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GSELETAMETLINVFHAHSGKE.DKYKLSKKELKELLQTELSGFLDAQKDVDAVDKVMKELDENGDGEVDFQEYVVLVAALTVAMNNFFWENS
--------10--------20--------30--------40--------50--------60--------70--------80--------90--- GSELETAMETLINVFHAHSGKEGDKYKLSKKELKELLQTELSGFLDAQKDVDAVDKVMKELDENGDGEVDFQEYVVLVAALTVAMNNFFWENS |||||||||||||||||||||||||||||||||||||||||||||| |||||||||||||||||||||||||||||||||||||||||||||| GSELETAMETLINVFHAHSGKEGDKYKLSKKELKELLQTELSGFLD.QKDVDAVDKVMKELDENGDGEVDFQEYVVLVAALTVAMNNFFWENS
--------10--------20--------30--------40--------50--------60--------70--------80--------90--- GSELETAMETLINVFHAHSGKEGDKYKLSKKELKELLQTELSGFLDAQKDVDAVDKVMKELDENGDGEVDFQEYVVLVAALTVAMNNFFWENS |||||||||||||||||||||||||||||||||||||||||||||| |||||||||||||||||||||||||||||||||||||||||||||| GSELETAMETLINVFHAHSGKEGDKYKLSKKELKELLQTELSGFLD.QKDVDAVDKVMKELDENGDGEVDFQEYVVLVAALTVAMNNFFWENS
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90--- GSELETAMETLINVFHAHSGKEGDKYKLSKKELKELLQTELSGFLDAQKDVDAVDKVMKELDENGDGEVDFQEYVVLVAALTVAMNNFFWENS ||||||||||||||||||||||| |||| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GSELETAMETLINVFHAHSGKEG...KLSK.ELKELLQTELSGFLDAQKDVDAVDKVMKELDENGDGEVDFQEYVVLVAALTVAMNNFFWENS
--------10--------20--------30--------40--------50--------60--------70--------80--------90--- GSELETAMETLINVFHAHSGKEGDKYKLSKKELKELLQTELSGFLDAQKDVDAVDKVMKELDENGDGEVDFQEYVVLVAALTVAMNNFFWENS ||||||||||||||||||||||| |||| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GSELETAMETLINVFHAHSGKEG...KLSK.ELKELLQTELSGFLDAQKDVDAVDKVMKELDENGDGEVDFQEYVVLVAALTVAMNNFFWENS