BMRB Entry 19605
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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/BMR19605
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Title: PonA2-PASTA PubMed: 24281824
Deposition date: 2013-11-11 Original release date: 2013-12-23
Authors: Calvanese, Luisa; Falcigno, Lucia; Maglione, Cira; Marasco, Daniela; Ruggiero, Alessia; Squeglia, Flavia; Berisio, Rita; D'Auria, Gabriella
Citation: Calvanese, Luisa; Falcigno, Lucia; Maglione, Cira; Marasco, Daniela; Ruggiero, Alessia; Squeglia, Flavia; Berisio, Rita. "Structural and binding properties of the PASTA domain of PonA2, a key penicillin binding protein from Mycobacterium tuberculosis." Biopolymers 101, 712-719 (2014).
Assembly members:
PonA2-PASTA, polymer, 65 residues, 6578.274 Da.
Natural source: Common Name: high GC Gram+ Taxonomy ID: 1773 Superkingdom: Bacteria Kingdom: not available Genus/species: Mycobacterium tuberculosis
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
PonA2-PASTA: GSRVPSVAGLDVDAARQRLK
DAGFQVADQTNSVNSSAKYG
EVVGTSPSGQTIPGSIVTIQ
ISNGI
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 245 |
| 15N chemical shifts | 61 |
| 1H chemical shifts | 402 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | PASTA domain of PonA2 | 1 |
Entities:
Entity 1, PASTA domain of PonA2 65 residues - 6578.274 Da.
| 1 | GLY | SER | ARG | VAL | PRO | SER | VAL | ALA | GLY | LEU | ||||
| 2 | ASP | VAL | ASP | ALA | ALA | ARG | GLN | ARG | LEU | LYS | ||||
| 3 | ASP | ALA | GLY | PHE | GLN | VAL | ALA | ASP | GLN | THR | ||||
| 4 | ASN | SER | VAL | ASN | SER | SER | ALA | LYS | TYR | GLY | ||||
| 5 | GLU | VAL | VAL | GLY | THR | SER | PRO | SER | GLY | GLN | ||||
| 6 | THR | ILE | PRO | GLY | SER | ILE | VAL | THR | ILE | GLN | ||||
| 7 | ILE | SER | ASN | GLY | ILE |
Samples:
PonA2-PASTA_sample: PonA2-PASTA1.5 – 1.6 mM; D2O, [U-100% 2H], 10%; sodium phosphate 30 mM; sodium azide 0.02%; Phosphate buffer, natural abudnance, 90%
PonA2-PASTA-15N: PonA2-PASTA, [U-100% 15N], 1.8 – 1.9 mM; D2O, [U-100% 2H], 10%; sodium phosphate 30 mM; sodium azide 0.02%; Phosphate buffer, natural abudnance, 90%
PonA2-PASTA-15N13C: PonA2-PASTA, [U-100% 13C; U-100% 15N], 1.3 mM; D2O 10%; sodium phosphate 30 mM; sodium azide 0.02%; H2O, natural abudnance, 90%
sample_conditions_1: pH: 6.4; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | PonA2-PASTA-15N | isotropic | sample_conditions_1 |
| 3D 1H-15N TOCSY | PonA2-PASTA-15N | isotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | PonA2-PASTA-15N | isotropic | sample_conditions_1 |
| 2D 1H-1H TOCSY | PonA2-PASTA_sample | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | PonA2-PASTA_sample | isotropic | sample_conditions_1 |
| 2D DQF-COSY | PonA2-PASTA_sample | isotropic | sample_conditions_1 |
| 3D HNCO | PonA2-PASTA-15N13C | isotropic | sample_conditions_1 |
| 3D HNCACB | PonA2-PASTA-15N13C | isotropic | sample_conditions_1 |
| 3D HCCH-TOCSY | PonA2-PASTA-15N13C | isotropic | sample_conditions_1 |
| 3D CBCA(CO)NH | PonA2-PASTA-15N13C | isotropic | sample_conditions_1 |
Software:
CYANA v2.1, Guntert, Mumenthaler and Wuthrich - structure calculation
CARA v1.9.0 Beta 3, (CARA) Rochus Keller and others - chemical shift assignment, data analysis, peak picking
SPARKY v3, Goddard - processing
TALOS, Cornilescu, Delaglio and Bax - data analysis
ProcheckNMR, Laskowski and MacArthur - structure validation
PSVS, Bhattacharya and Montelione - structure validation
NMR spectrometers:
- Varian INOVA 600 MHz
- Varian INOVA 500 MHz
Related Database Links:
| PDB | |
| DBJ | BAH28013 BAL67802 BAQ07902 GAA43569 |
| EMBL | CAL73730 CCC28759 CCC46034 CCC66298 CCE39103 |
| GB | AAK48151 ABQ75506 ABR08038 ACT26832 AEB05877 |
| PIR | C70791 |
| REF | NP_857346 WP_003419746 WP_003906179 WP_003909062 WP_003909977 |
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts