BMRB Entry 34695
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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/BMR34695
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NMR-STAR v3 text file.
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Title: Solution NMR structure of halophilic DnaE intein PubMed: 35398651
Deposition date: 2021-12-15 Original release date: 2022-04-22
Authors: Heikkinen, H.; Aranko, S.; Iwai, H.
Citation: Heikkinen, H.; Aranko, A.; Iwai, H.. "The NMR structure of the engineered halophilic DnaE intein for segmental isotopic labeling using conditional protein splicing" J. Magn. Reson. 338, 107195-107195 (2022).
Assembly members:
entity_1, polymer, 140 residues, 15460.542 Da.
Natural source: Common Name: Nostoc Taxonomy ID: 1177 Superkingdom: Bacteria Kingdom: not available Genus/species: Nostoc not available
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
entity_1: SGGALSYDTEILTTEYGLLP
IGDIVESETECTVYSVDSDG
STYTQGVAEWHDRGEQEVFE
YCLEDGSTIRATKDHKFMTT
DGEMLPIDEIFESELDLMRV
DSSGDTKIATREYTGSEDVY
DIGVESDHNFALSDGFIASN
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 547 |
| 15N chemical shifts | 133 |
| 1H chemical shifts | 871 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | unit_1 | 1 |
Entities:
Entity 1, unit_1 140 residues - 15460.542 Da.
| 1 | SER | GLY | GLY | ALA | LEU | SER | TYR | ASP | THR | GLU | |
| 2 | ILE | LEU | THR | THR | GLU | TYR | GLY | LEU | LEU | PRO | |
| 3 | ILE | GLY | ASP | ILE | VAL | GLU | SER | GLU | THR | GLU | |
| 4 | CYS | THR | VAL | TYR | SER | VAL | ASP | SER | ASP | GLY | |
| 5 | SER | THR | TYR | THR | GLN | GLY | VAL | ALA | GLU | TRP | |
| 6 | HIS | ASP | ARG | GLY | GLU | GLN | GLU | VAL | PHE | GLU | |
| 7 | TYR | CYS | LEU | GLU | ASP | GLY | SER | THR | ILE | ARG | |
| 8 | ALA | THR | LYS | ASP | HIS | LYS | PHE | MET | THR | THR | |
| 9 | ASP | GLY | GLU | MET | LEU | PRO | ILE | ASP | GLU | ILE | |
| 10 | PHE | GLU | SER | GLU | LEU | ASP | LEU | MET | ARG | VAL | |
| 11 | ASP | SER | SER | GLY | ASP | THR | LYS | ILE | ALA | THR | |
| 12 | ARG | GLU | TYR | THR | GLY | SER | GLU | ASP | VAL | TYR | |
| 13 | ASP | ILE | GLY | VAL | GLU | SER | ASP | HIS | ASN | PHE | |
| 14 | ALA | LEU | SER | ASP | GLY | PHE | ILE | ALA | SER | ASN |
Samples:
sample_1: DnaE intein, [20% 13C], [U-15N], 1.6 mM; NaCl 2 M
sample_conditions_1: ionic strength: 2 M; pH: 6.0; pressure: 1 bar; temperature: 303 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-13C HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | sample_1 | isotropic | sample_conditions_1 |
| 3D HCCH-COSY | sample_1 | isotropic | sample_conditions_1 |
| 3D HN(CO)CA | 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 HCCH-TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 3D CBCA(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCO | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCA | sample_1 | isotropic | sample_conditions_1 |
Software:
TopSpin v3.2, Bruker Biospin - collection
CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation
CcpNmr Analysis, CCPN - chemical shift assignment, peak picking
Amber, Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman - refinement
NMR spectrometers:
- Bruker AVANCE III HD 850 MHz
Download HSQC peak lists in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts