BMRB Entry 34293
Click here to enlarge.
PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR34293
MolProbity Validation Chart
NMR-STAR file interactive viewer.
NMR-STAR v3 text file.
NMR-STAR v2.1 text file (deprecated)
XML gzip file.
RDF gzip file.
All files associated with the entry
Title: Zn(II) form of shortened metallothionein from Pseudomonas fluorescens Q2-87 (residues 1-52) PubMed: 30191219
Deposition date: 2018-06-22 Original release date: 2018-09-13
Authors: Habjanic, J.; Zerbe, O.; Freisinger, E.
Citation: Habjanic, J.; Zerbe, O.; Freisinger, E.. "A histidine-rich Pseudomonas metallothionein with a disordered tail displays higher binding capacity for cadmium than zinc." Metallomics 10, 1415-1429 (2018).
Assembly members:
entity_1, polymer, 52 residues, 5767.326 Da.
entity_ZN, non-polymer, 65.409 Da.
Natural source: Common Name: Pseudomonas fluorescens Taxonomy ID: 1038922 Superkingdom: Bacteria Kingdom: not available Genus/species: Pseudomonas fluorescens
Experimental source: Production method: recombinant technology Host organism: Escherichia coli BL21(DE3)
Entity Sequences (FASTA):
entity_1: NELRCGCPDCHCKVDPERVF
NHDGEAYCSQACAEQHPNGE
PCPAPDCHCERS
- assigned_chemical_shifts
- spectral_peak_list
| Data type | Count |
| 13C chemical shifts | 188 |
| 15N chemical shifts | 51 |
| 1H chemical shifts | 295 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | entity_1 | 1 |
| 2 | ZINC ION, 1 | 2 |
| 3 | ZINC ION, 2 | 2 |
| 4 | ZINC ION, 3 | 2 |
Entities:
Entity 1, entity_1 52 residues - 5767.326 Da.
| 1 | ASN | GLU | LEU | ARG | CYS | GLY | CYS | PRO | ASP | CYS | ||||
| 2 | HIS | CYS | LYS | VAL | ASP | PRO | GLU | ARG | VAL | PHE | ||||
| 3 | ASN | HIS | ASP | GLY | GLU | ALA | TYR | CYS | SER | GLN | ||||
| 4 | ALA | CYS | ALA | GLU | GLN | HIS | PRO | ASN | GLY | GLU | ||||
| 5 | PRO | CYS | PRO | ALA | PRO | ASP | CYS | HIS | CYS | GLU | ||||
| 6 | ARG | SER |
Entity 2, ZINC ION, 1 - Zn - 65.409 Da.
| 1 | ZN |
Samples:
sample_1: metallothionein, [U-13C; U-15N], 0.5 ± 0.1 mM; ZINC ION 1.5 ± 0.1 mM; TRIS, [U-2H], 50 ± 1 mM; sodium chloride 50 ± 1 mM
sample_conditions_1: ionic strength: 50 mM; pH: 7.4; pressure: 1 atm; temperature: 300 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC aliphatic | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC aromatic | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCO | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCACB | sample_1 | isotropic | sample_conditions_1 |
| 3D HN(CO)CA | sample_1 | isotropic | sample_conditions_1 |
| 3D CBCA(CO)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 HCCH-TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY aliphatic | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY aromatic | sample_1 | isotropic | sample_conditions_1 |
Software:
TOPSPIN v4.0, Bruker Biospin - collection
TOPSPIN v3.5, Bruker Biospin - processing
CARA v1.9.1.5, Keller and Wuthrich - chemical shift assignment
UNIO`10 v2.0.2, Herrmann - peak picking
CYANA v3.97, Guntert, Mumenthaler and Wuthrich - structure calculation
X-PLOR NIH v4.0, Schwieters, Kuszewski, Tjandra and Clore - refinement
NMR spectrometers:
- Bruker Avance 600 MHz
- Bruker Avance 700 MHz
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts