BMRB Entry 19557
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Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR19557
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Title: Solution structure of the circular g-domain analog from the wheat metallothionein Ec-1 PubMed: 24284492
Deposition date: 2013-10-14 Original release date: 2013-11-26
Authors: Tarasava, Katsiaryna; Johannsen, Silke; Freisinger, Eva
Citation: Tarasava, Katsiaryna; Johannsen, Silke; Freisinger, Eva. "Solution Structure of the Circular -Domain Analog from the Wheat Metallothionein Ec-1." Molecules 18, 14414-14429 (2013).
Assembly members:
cyc-gEc1, polymer, 31 residues, 2792.133 Da.
entity_CD, non-polymer, 112.411 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):
cyc-gEc1: AGCDDKCGCAVPCPGGTGCR
CTSARSGGAAG
- assigned_chemical_shifts
| Data type | Count |
| 1H chemical shifts | 130 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | cyc-gEc1 | 1 |
| 2 | CADMIUM ION_1 | 2 |
| 3 | CADMIUM ION_2 | 2 |
Entities:
Entity 1, cyc-gEc1 31 residues - 2792.133 Da.
| 1 | ALA | GLY | CYS | ASP | ASP | LYS | CYS | GLY | CYS | ALA | ||||
| 2 | VAL | PRO | CYS | PRO | GLY | GLY | THR | GLY | CYS | ARG | ||||
| 3 | CYS | THR | SER | ALA | ARG | SER | GLY | GLY | ALA | ALA | ||||
| 4 | GLY |
Entity 2, CADMIUM ION_1 - Cd - 112.411 Da.
| 1 | CD |
Samples:
sample_1: cyc-gEc1 0.9 mM; CADMIUM ION, 113Cd, 1.8 mM; TRIS, [U-99% 2H], 10 mM; sodium perchlorate 10 mM
sample_conditions_1: ionic strength: 0.02 M; pH: 7.5; pressure: 1 atm; temperature: 307.2 K
sample_conditions_2: ionic strength: 0.02 M; pH: 7.5; pressure: 1 bar; temperature: 295.5 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-113Cd HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_2 |
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_2 |
| 2D 1H-113Cd HSQC | sample_1 | isotropic | sample_conditions_2 |
Software:
CARA v1.9.0, Keller and Wuthrich - chemical shift assignment, data analysis, peak picking
CYANA v3.1, Guntert, Mumenthaler and Wuthrich - structure solution
SPARKY v3.113, Goddard - chemical shift assignment, data analysis, peak picking
XEASY v1.3.13, Bartels et al. - data analysis, peak picking
X-PLOR NIH v2.33, Schwieters, Kuszewski, Tjandra and Clore - refinement, structure solution
TOPSPIN v3.0, Bruker Biospin - collection, processing
PSVS, Bhattacharya and Montelione - validation
NMR spectrometers:
- Bruker Avance 700 MHz
- Bruker Avance 600 MHz
- Bruker DRX 500 MHz