BMRB Entry 50711
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR50711
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Title: 1H, 13C, and 15N chemical shift assignments of the N-terminal fragment of PaaR2 regulator encoded on the cryptic prophage CP933-P in Escherichia coli O157:H7
Deposition date: 2021-01-15 Original release date: 2022-02-25
Authors: Prolic-Kalinsek, Marusa; Loris, Remy; Volkov, Alexander
Citation: Prolic-Kalinsek, Marusa; Volkov, Alexander; Loris, Remy. "1H, 13C, and 15N chemical shift assignments of the N-terminal fragment of PaaR2 regulator encoded on the cryptic prophage CP933-P in Escherichia coli O157:H7" n/a ., .-..
Assembly members:
entity_1, polymer, 74 residues, Formula weight is not available
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: pET15b
Entity Sequences (FASTA):
entity_1: MQKKEIRRLRLKEWFKDKTL
PPKEKSYLSQLMSGRASFGE
KAARRIEQTYGMPEGYLDAE
YAEQPGSSHHHHHH
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 272 |
| 15N chemical shifts | 65 |
| 1H chemical shifts | 407 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | PaaR2 | 1 |
Entities:
Entity 1, PaaR2 74 residues - Formula weight is not available
| 1 | MET | GLN | LYS | LYS | GLU | ILE | ARG | ARG | LEU | ARG | ||||
| 2 | LEU | LYS | GLU | TRP | PHE | LYS | ASP | LYS | THR | LEU | ||||
| 3 | PRO | PRO | LYS | GLU | LYS | SER | TYR | LEU | SER | GLN | ||||
| 4 | LEU | MET | SER | GLY | ARG | ALA | SER | PHE | GLY | GLU | ||||
| 5 | LYS | ALA | ALA | ARG | ARG | ILE | GLU | GLN | THR | TYR | ||||
| 6 | GLY | MET | PRO | GLU | GLY | TYR | LEU | ASP | ALA | GLU | ||||
| 7 | TYR | ALA | GLU | GLN | PRO | GLY | SER | SER | HIS | HIS | ||||
| 8 | HIS | HIS | HIS | HIS |
Samples:
sample_1: PaaR2 N-terminal domain (residues 1-68), [U-13C; U-15N], 1 mM; sodium phosphate 20 mM; sodium chloride 50 mM; D2O, [U-100% 2H], 10%
sample_conditions_1: ionic strength: 65 mM; pH: 6.0; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCACB | sample_1 | isotropic | sample_conditions_1 |
| 3D HN(CO)CACB | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCO | sample_1 | isotropic | sample_conditions_1 |
| 3D HN(CA)CO | sample_1 | isotropic | sample_conditions_1 |
| 3D HBHA(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D (H)CCH-TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 3D H(C)CH-TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC aromatic | 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 |
| 2D (HB)CB(CGCD)HD | sample_1 | isotropic | sample_conditions_1 |
| 2D (HB)CB(CGCDCE)HE | sample_1 | isotropic | sample_conditions_1 |
Software:
TOPSPIN - collection, processing
NMRPipe - processing
CCPN - chemical shift assignment, data analysis, peak picking
qMDD - processing
NMR spectrometers:
- Bruker Avance 800 MHz
Download HSQC peak lists in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts