BMRB Entry 16025
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR16025
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Title: Solution structure of the beta-E domain of wheat Ec-1 metallothionein PubMed: 19361445
Deposition date: 2008-11-06 Original release date: 2009-04-14
Authors: Peroza, Estevao; Schmucki, Roland; Guntert, Peter; Freisinger, Eva; Zerbe, Oliver
Citation: Peroza, Estevao; Schmucki, Roland; Guntert, Peter; Freisinger, Eva; Zerbe, Oliver. "The beta-E-Domain of Wheat Ec-1 Metallothionein: A Metal-Binding Domain with a Distinctive Structure" J. Mol. Biol. 387, 207-218 (2009).
Assembly members:
Ec-1 metallothionein, polymer, 53 residues, 5084.604 Da.
ZN, non-polymer, 65.409 Da.
Natural source: Common Name: bread wheat Taxonomy ID: 4565 Superkingdom: Eukaryota Kingdom: Viridiplantae Genus/species: Triticum aestivum
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
Ec-1 metallothionein: GEHTTCGCGEHCGCNPCACG
REGTPSGRANRRANCSCGAA
CNCASCGSATAPG
- assigned_chemical_shifts
| Data type | Count |
| 15N chemical shifts | 50 |
| 1H chemical shifts | 261 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | Ec-1 metallothionein | 1 |
| 2 | ZINC ION_1 | 2 |
| 3 | ZINC ION_2 | 2 |
| 4 | ZINC ION_3 | 2 |
| 5 | ZINC ION_4 | 2 |
Entities:
Entity 1, Ec-1 metallothionein 53 residues - 5084.604 Da.
Residues 52 and 53 represent additional amino acids from the intein purification tag.
| 1 | GLY | GLU | HIS | THR | THR | CYS | GLY | CYS | GLY | GLU | ||||
| 2 | HIS | CYS | GLY | CYS | ASN | PRO | CYS | ALA | CYS | GLY | ||||
| 3 | ARG | GLU | GLY | THR | PRO | SER | GLY | ARG | ALA | ASN | ||||
| 4 | ARG | ARG | ALA | ASN | CYS | SER | CYS | GLY | ALA | ALA | ||||
| 5 | CYS | ASN | CYS | ALA | SER | CYS | GLY | SER | ALA | THR | ||||
| 6 | ALA | PRO | GLY |
Entity 2, ZINC ION_1 - Zn - 65.409 Da.
| 1 | ZN |
Samples:
sample_1: entity_1 1.0 mM; TRIS 15.0 mM; NaCl 50.0 mM
sample_2: entity_1, [U-99% 15N], 1.0 mM; TRIS 15.0 mM; NaCl 50.0 mM
sample_conditions_1: ionic strength: 50 mM; pH: 6.8; pressure: 1 bar; temperature: 300 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-15N TOCSY | sample_2 | isotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | sample_2 | isotropic | sample_conditions_1 |
Software:
CYANA v3.0, P. Guntert et al. - refinement, structure solution
OPALp, R. Koradi, P. Guntert, M. Billeter - refinement
NMR spectrometers:
- Bruker Avance 700 MHz
- Bruker Avance 600 MHz
Download simulated HSQC data in one of the following formats:
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or all simulated shifts
SPARKY: Backbone
or all simulated shifts