BMRB Entry 25069
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS, SPARTA
BMRB Entry DOI: doi:10.13018/BMR25069
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Title: Solution structure of human Ca2+-loaded S100A4 cys-free mutant PubMed: 25855140
Deposition date: 2014-07-03 Original release date: 2015-07-13
Authors: Cho, Ching-Chang; Hung, Kuo-Wei; Yu, Chin
Citation: Cho, Ching-Chang; Hung, Kuo-Wei; Gorja, Dhilli; Yu, Chin. "The solution structure of human calcium-bound S100A4 mutated at four cysteine loci" J. Biomol. NMR 62, 233-238 (2015).
Assembly members:
S100A4, polymer, 101 residues, 11681.374 Da.
Natural source: Common Name: Human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo sapiens
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
S100A4: MASPLEKALDVMVSTFHKYS
GKEGDKFKLNKSELKELLTR
ELPSFLGKRTDEAAFQKLMS
NLDSNRDNEVDFQEYSVFLS
SIAMMSNEFFEGFPDKQPRK
K
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 400 |
| 15N chemical shifts | 103 |
| 1H chemical shifts | 634 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | S100A4_1 | 1 |
| 2 | S100A4_2 | 1 |
Entities:
Entity 1, S100A4_1 101 residues - 11681.374 Da.
| 1 | MET | ALA | SER | PRO | LEU | GLU | LYS | ALA | LEU | ASP | ||||
| 2 | VAL | MET | VAL | SER | THR | PHE | HIS | LYS | TYR | SER | ||||
| 3 | GLY | LYS | GLU | GLY | ASP | LYS | PHE | LYS | LEU | ASN | ||||
| 4 | LYS | SER | GLU | LEU | LYS | GLU | LEU | LEU | THR | ARG | ||||
| 5 | GLU | LEU | PRO | SER | PHE | LEU | GLY | LYS | ARG | THR | ||||
| 6 | ASP | GLU | ALA | ALA | PHE | GLN | LYS | LEU | MET | SER | ||||
| 7 | ASN | LEU | ASP | SER | ASN | ARG | ASP | ASN | GLU | VAL | ||||
| 8 | ASP | PHE | GLN | GLU | TYR | SER | VAL | PHE | LEU | SER | ||||
| 9 | SER | ILE | ALA | MET | MET | SER | ASN | GLU | PHE | PHE | ||||
| 10 | GLU | GLY | PHE | PRO | ASP | LYS | GLN | PRO | ARG | LYS | ||||
| 11 | LYS |
Samples:
sample_1: S100A4, [U-100% 13C; U-100% 15N], 1 mM; TRIS 16 mM; sodium chloride 8 mM; calcium chloride 6 mM; EDTA 0.1 mM; sodium azide 0.34 mM
sample_conditions_1: ionic strength: 0.02 M; pH: 6; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCA | sample_1 | isotropic | sample_conditions_1 |
| 3D HN(CO)CA | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCACB | sample_1 | isotropic | sample_conditions_1 |
| 3D CBCA(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D HN(CA)CO | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCO | sample_1 | isotropic | sample_conditions_1 |
| 3D C(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D H(CCO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D HBHA(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D HCCH-TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY | sample_1 | isotropic | sample_conditions_1 |
| 3D 13C F1-filtered, F3-edited NOESY-HSQC' | sample_1 | isotropic | sample_conditions_1 |
Software:
ARIA, Linge, O'Donoghue and Nilges - refinement, structure solution
VNMRJ, Varian - collection, processing
SPARKY, Goddard - chemical shift assignment, data analysis
NMR spectrometers:
- Varian VNMRS 700 MHz
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts