BMRB Entry 31011
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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/BMR31011
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Title: Solution NMR structure of hexahistidine tagged QseM (6H-QseM)
Deposition date: 2022-04-20 Original release date: 2023-02-21
Authors: Hall, D.; Solomon, P.; Bond, C.; Ramsay, J.; Mackay, J.
Citation: Hall, D.; Mackay, J.. "Solution NMR structure of hexahistidine tagged QseM (6H-QseM)" To be published ., .-..
Assembly members:
entity_1, polymer, 94 residues, 10980.271 Da.
Natural source: Common Name: Mesorhizobium japonicum R7A Taxonomy ID: 935547 Superkingdom: Bacteria Kingdom: not available Genus/species: Mesorhizobium japonicum
Experimental source: Production method: recombinant technology Host organism: Escherichia coli BL21(DE3)
Entity Sequences (FASTA):
entity_1: MRGSHHHHHHGSKRKVQDEV
PWSDSLTAYDNEHFTIYMRL
LDASADDASEDEMAQLVLGI
DPMREPERARMAVRSHLDRA
NWMVTTGYKELFAR
- assigned_chemical_shifts
- spectral_peak_list
| Data type | Count |
| 13C chemical shifts | 272 |
| 15N chemical shifts | 67 |
| 1H chemical shifts | 443 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | unit_1 | 1 |
Entities:
Entity 1, unit_1 94 residues - 10980.271 Da.
| 1 | MET | ARG | GLY | SER | HIS | HIS | HIS | HIS | HIS | HIS | ||||
| 2 | GLY | SER | LYS | ARG | LYS | VAL | GLN | ASP | GLU | VAL | ||||
| 3 | PRO | TRP | SER | ASP | SER | LEU | THR | ALA | TYR | ASP | ||||
| 4 | ASN | GLU | HIS | PHE | THR | ILE | TYR | MET | ARG | LEU | ||||
| 5 | LEU | ASP | ALA | SER | ALA | ASP | ASP | ALA | SER | GLU | ||||
| 6 | ASP | GLU | MET | ALA | GLN | LEU | VAL | LEU | GLY | ILE | ||||
| 7 | ASP | PRO | MET | ARG | GLU | PRO | GLU | ARG | ALA | ARG | ||||
| 8 | MET | ALA | VAL | ARG | SER | HIS | LEU | ASP | ARG | ALA | ||||
| 9 | ASN | TRP | MET | VAL | THR | THR | GLY | TYR | LYS | GLU | ||||
| 10 | LEU | PHE | ALA | ARG |
Samples:
sample_1: 6H-QseM, [U-13C; U-15N], 250 uM; sodium chloride 20 mM; sodium phosphate 10 mM
sample_conditions_1: ionic strength: 24 mM; pH: 7.5; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | 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 |
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H COSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
| 3D HCCH-COSY | sample_1 | isotropic | sample_conditions_1 |
| 3D HCCH-TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCO | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCACB | sample_1 | isotropic | sample_conditions_1 |
| 3D HBHA(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 2D HBCBCGCDCEHE | sample_1 | isotropic | sample_conditions_1 |
| 2D HBCBCGCDHD | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY aromatic | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY | sample_1 | isotropic | sample_conditions_1 |
Software:
CYANA, Guntert P. Mumenthaler C. Wuthrich K. - refinement, structure calculation
CcpNmr Analysis, Vranken W.F. Boucher W. Stevens T.J. Fogh R.H. Pajon A. Llinas M. Ulrich E.L. Markley J.L. Ionides J. Laue E.D. - chemical shift assignment, peak picking
NMR spectrometers:
- Bruker AVANCE III 800 MHz
Download HSQC peak lists in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts