BMRB Entry 18841
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR18841
MolProbity Validation Chart
NMR-STAR file interactive viewer.
NMR-STAR v3 text file.
XML gzip file.
RDF gzip file.
All files associated with the entry
Citation: Sterckx, Yann; Volkov, Alexander; Vranken, Wim; Kragelj, Jaka; Jensen, Malene Ringkjbing; Buts, Lieven; Garcia-Pino, Abel; Jove, Thomas; Van Melderen, Laurence; Blackledge, Martin; van Nuland, Nico; Loris, Remy. "Small-Angle X-Ray Scattering- and Nuclear Magnetic Resonance-Derived Conformational Ensemble of the Highly Flexible Antitoxin PaaA2." Structure ., .-. (2014).
PubMed: 24768114
Assembly members:
Molecule_1, polymer, 71 residues, 8457.4051 Da.
Natural source: Common Name: E. coli Taxonomy ID: 562 Superkingdom: Bacteria Kingdom: not available Genus/species: Escherichia coli
Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pET21b
Entity Sequences (FASTA):
Molecule_1: MDYKDDDDKNRALSPMVSEF
ETIEQENSYNEWLRAKVATS
LADPRPAIPHDEVERRMAER
FAKMRKERSKQ
- assigned_chemical_shifts
- spectral_peak_list
| Data type | Count |
| 13C chemical shifts | 311 |
| 15N chemical shifts | 70 |
| 1H chemical shifts | 484 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | Antitoxin PaaA2 | 1 |
Entities:
Entity 1, Antitoxin PaaA2 71 residues - 8457.4051 Da.
| 1 | MET | ASP | TYR | LYS | ASP | ASP | ASP | ASP | LYS | ASN | ||||
| 2 | ARG | ALA | LEU | SER | PRO | MET | VAL | SER | GLU | PHE | ||||
| 3 | GLU | THR | ILE | GLU | GLN | GLU | ASN | SER | TYR | ASN | ||||
| 4 | GLU | TRP | LEU | ARG | ALA | LYS | VAL | ALA | THR | SER | ||||
| 5 | LEU | ALA | ASP | PRO | ARG | PRO | ALA | ILE | PRO | HIS | ||||
| 6 | ASP | GLU | VAL | GLU | ARG | ARG | MET | ALA | GLU | ARG | ||||
| 7 | PHE | ALA | LYS | MET | ARG | LYS | GLU | ARG | SER | LYS | ||||
| 8 | GLN |
Samples:
PaaA2: Molecule 1, [U-99% 13C; U-99% 15N], 0.5 mM; Phosphate 20.0 mM; NaCl 500.0 mM
sample_new_1: Molecule 1, [U-99% 13C; U-99% 15N], 0.5 mM; Phosphate 20.0 mM; NaCl 500.0 mM
PaaA2_1: ionic strength: 0.500 M; pH: 6.600; pressure: 1.000 atm; temperature: 298.000 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC/HMQC | PaaA2 | isotropic | PaaA2_1 |
| 3D HNCO | PaaA2 | isotropic | PaaA2_1 |
| 2D 1H-15N HSQC/HMQC | PaaA2 | isotropic | PaaA2_1 |
| 2D 1H-13C HSQC/HMQC | PaaA2 | isotropic | PaaA2_1 |
| 2D 1H-13C HSQC/HMQC | PaaA2 | isotropic | PaaA2_1 |
| 3D HNCACB | PaaA2 | isotropic | PaaA2_1 |
| cbcaconh (H[N[co[{CA|ca[C]}]]]) | PaaA2 | isotropic | PaaA2_1 |
| cconh (H[N[co[{CA|ca[C]}]]]) | PaaA2 | isotropic | PaaA2_1 |
| hbhaconh (H[N[ca[HA]]]) | PaaA2 | isotropic | PaaA2_1 |
| hbcbcgcdhd (hbCBcgcdceHE) | PaaA2 | isotropic | PaaA2_1 |
| hbcbcgcdcehe (hbCBcgcdceHE) | PaaA2 | isotropic | PaaA2_1 |
| 2D 1H-1H NOESY | PaaA2 | isotropic | PaaA2_1 |
| 3D 1H-15N NOESY | PaaA2 | isotropic | PaaA2_1 |
| 3D 1H-13C NOESY | PaaA2 | isotropic | PaaA2_1 |
| 3D HCCH-TOCSY | PaaA2 | isotropic | PaaA2_1 |
| 13CNOESY | sample_new_1 | solution | PaaA2_1 |
| 15NNOESY | sample_new_1 | solution | PaaA2_1 |
| 15NHSQC | sample_new_1 | solution | PaaA2_1 |
| 15NHSQC2 | sample_new_1 | solution | PaaA2_1 |
| 2DNOESY | sample_new_1 | solution | PaaA2_1 |
| HCCHTOCSY | sample_new_1 | solution | PaaA2_1 |
| PAAA2HNCO | sample_new_1 | solution | PaaA2_1 |
| ALIC13HSQC | sample_new_1 | solution | PaaA2_1 |
| AROC13HSQC | sample_new_1 | solution | PaaA2_1 |
| CBCACONH | sample_new_1 | solution | PaaA2_1 |
| CCONH | sample_new_1 | solution | PaaA2_1 |
| HBCBCGCDCEHE | sample_new_1 | solution | PaaA2_1 |
| HBCBCGCDHD | sample_new_1 | solution | PaaA2_1 |
| HBHACONH | sample_new_1 | solution | PaaA2_1 |
| HNCACB | sample_new_1 | solution | PaaA2_1 |
Software:
ARIA v2.3, Linge, O'Donoghue and Nilges - Structure calculation
ATSAS v2.4.3, ATSAS - Ensemble selection
AutoDep v4.3, PDBe - collection
CNS v1.2, Brunger, Adams, Clore, Gros, Nilges and Read - Structure calculation
ANALYSIS v2.1, CCPN - Data analysis
DANGLE v1.1, DANGLE - Dihedral angle constraints
NMRPipe v2.1, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - Data processing
TALOS v1.0, Cornilescu, Delaglio and Bax - data analysis
TALOS+ v1.0, Cornilescu, Delaglio and Bax - Dihedral angle constraints
NMR spectrometers:
- Varian VNS 600 MHz
- Varian VNS 600 MHz
Related Database Links:
| PDB | |
| DBJ | BAI25904 BAI35348 |
| EMBL | CTR47374 CTS93085 CTT27087 CTT30972 CTT49998 |
| GB | AAK16987 AIL18032 ALH93779 EDZ74536 EFZ43696 |
| REF | WP_000315207 WP_001302048 WP_001463348 WP_032300357 WP_042020325 |
Download HSQC peak lists in one of the following formats:
CSV: Backbone
or all simulated peaks
SPARKY: Backbone
or all simulated peaks