BMRB Entry 16066
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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/BMR16066
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Title: Structure of E. coli toxin RelE(R81A/R83A) mutant in the free state PubMed: 19297318
Deposition date: 2008-12-17 Original release date: 2009-04-22
Authors: Li, Guang-Yao; Zhang, Yonglong; Inouye, Masayori; Ikura, Mitsuhiko
Citation: Li, Guang-Yao; Zhang, Yonglong; Inouye, Masayori; Ikura, Mitsuhiko. "Inhibitory mechanism of E. coli RelE/RelB toxin/antitoxin module involves a helix displacement near a mRNA interferase active site" J. Biol. Chem. 284, 14628-14636 (2009).
Assembly members:
RelE, polymer, 98 residues, 11336.2 Da.
Natural source: Common Name: E. coli Taxonomy ID: 562 Superkingdom: Eubacteria Kingdom: not available Genus/species: Escherichia coli
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
RelE: GSHMAYFLDFDERALKEWRK
LGSTVREQLKKKLVEVLESP
RIEANKLRGMPDCYKIKLRS
SGYRLVYQVIDEKVVVFVIS
VGKAEASEVYSEAVKRIL
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 409 |
| 15N chemical shifts | 94 |
| 1H chemical shifts | 726 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | chain A | 1 |
Entities:
Entity 1, chain A 98 residues - 11336.2 Da.
Residues 1-3 represent a non-native cloning artifact from the affinity tag.
| 1 | GLY | SER | HIS | MET | ALA | TYR | PHE | LEU | ASP | PHE | ||||
| 2 | ASP | GLU | ARG | ALA | LEU | LYS | GLU | TRP | ARG | LYS | ||||
| 3 | LEU | GLY | SER | THR | VAL | ARG | GLU | GLN | LEU | LYS | ||||
| 4 | LYS | LYS | LEU | VAL | GLU | VAL | LEU | GLU | SER | PRO | ||||
| 5 | ARG | ILE | GLU | ALA | ASN | LYS | LEU | ARG | GLY | MET | ||||
| 6 | PRO | ASP | CYS | TYR | LYS | ILE | LYS | LEU | ARG | SER | ||||
| 7 | SER | GLY | TYR | ARG | LEU | VAL | TYR | GLN | VAL | ILE | ||||
| 8 | ASP | GLU | LYS | VAL | VAL | VAL | PHE | VAL | ILE | SER | ||||
| 9 | VAL | GLY | LYS | ALA | GLU | ALA | SER | GLU | VAL | TYR | ||||
| 10 | SER | GLU | ALA | VAL | LYS | ARG | ILE | LEU |
Samples:
sample_h2o: RelE, [U-13C; U-15N], 0.5 ± 0.1 mM; sodium phosphate 25 ± 0 mM; sodium chloride 500 ± 0 mM; DTT 1 mM; sodium azide 0.5 mM
sample_d2o: RelE, [U-13C; U-15N], 0.5 ± 0.1 mM; sodium phosphate 25 ± 0 mM; sodium chloride 500 ± 0 mM; DTT 1 mM; sodium azide 0.5 mM
sample_conditions_1: ionic strength: 0.5 M; pH: 6.5; pressure: 1 atm; temperature: 296.5 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | sample_h2o | isotropic | sample_conditions_1 |
| 2D 1H-15N HSQC | sample_h2o | isotropic | sample_conditions_1 |
| 3D HNCACB | sample_h2o | isotropic | sample_conditions_1 |
| 3D C(CO)NH | sample_h2o | isotropic | sample_conditions_1 |
| 3D HNCO | sample_h2o | isotropic | sample_conditions_1 |
| 3D H(CCO)NH | sample_h2o | isotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | sample_h2o | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_d2o | isotropic | sample_conditions_1 |
| 3D HCCH-TOCSY | sample_d2o | isotropic | sample_conditions_1 |
| 3D HCCH-COSY | sample_d2o | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY | sample_d2o | isotropic | sample_conditions_1 |
Software:
TOPSPIN v2.0, Bruker Biospin - collection
NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing
XEASY, Bartels et al. - chemical shift assignment, data analysis, peak picking
CYANA v2.1, Guntert, Mumenthaler and Wuthrich - automated NOE peak assignments, structure solution
CNS v1.1, Brunger, Adams, Clore, Gros, Nilges and Read - refinement, structure solution
Molmol, Koradi, Billeter and Wuthrich - structure analysis
ProcheckNMR, Laskowski and MacArthur - data analysis
VNMR, Varian - collection
NMR spectrometers:
- Varian INOVA 500 MHz
- Bruker Avance 800 MHz
Related Database Links:
| BMRB | 16065 |
| PDB | |
| DBJ | BAA15262 BAI25452 BAJ43363 |
| EMBL | CAA26251 CBG34537 CCF87938 CDJ71963 CDP71409 |
| GB | AAC74636 AAN43137 AAP17028 AAS76442 ABQ02944 |
| REF | NP_416081 NP_707430 WP_000323024 WP_000323025 WP_001513653 |
| SP | P0C077 P0C078 |
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts