BMRB Entry 18387
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, LACS, SPARTA
BMRB Entry DOI: doi:10.13018/BMR18387
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Title: Solution structure of a thiol:disulfide interchange protein from Bacteroides sp.
Deposition date: 2012-04-10 Original release date: 2012-05-21
Authors: Harris, R.; Bandaranayake, A.; Banu, R.; Bonanno, J.; Calarese, D.; Celikgil, A.; Chamala, S.; Chan, M.; Chaparro, R.; Evans, B.; Garforth, S.; Gizzi, A.; Hillerich, B.; Kar, A.; Lafleur, J.; Lim, S.; Love, J.; Matikainen, B.; Patel, H.; Seidel, R.; Smith, B.; Stead, M.; Girvin, M.; Almo, S.
Citation: Harris, R.; Bandaranayake, A.; Banu, R.; Bonanno, J.; Calarese, D.; Celikgil, A.; Chamala, S.; Chan, M.; Chaparro, R.; Evans, B.; Garforth, S.; Gizzi, A.; Hillerich, B.; Kar, A.; Lafleur, J.; Lim, S.; Love, J.; Matikainen, B.; Patel, H.; Seidel, R.; Smith, B.; Stead, M.; Girvin, M.; Almo, S.. "Solution structure of a thiol:disulfide interchange protein from Bacteroides sp." To be published ., .-..
Assembly members:
thiol:disulfide_interchange_protein, polymer, 152 residues, 17364.814 Da.
Natural source: Common Name: Bacteroides sp. Taxonomy ID: 29523 Superkingdom: Bacteria Kingdom: not available Genus/species: Bacteroides sp.
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
thiol:disulfide_interchange_protein: MSLATGSVAPAITGIDLKGN
SVSLNDFKGKYVLVDFWFAG
CSWCRKETPYLLKTYNAFKD
KGFTIYGVSTDRREEDWKKA
IEEDKSYWNQVLLQKDDVKD
VLESYCIVGFPHIILVDPEG
KIVAKELRGDDLYNTVEKFV
NGAKEGHHHHHH
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 676 |
| 15N chemical shifts | 149 |
| 1H chemical shifts | 1036 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | thiol:disulfide interchange protein | 1 |
Entities:
Entity 1, thiol:disulfide interchange protein 152 residues - 17364.814 Da.
| 1 | MET | SER | LEU | ALA | THR | GLY | SER | VAL | ALA | PRO | ||||
| 2 | ALA | ILE | THR | GLY | ILE | ASP | LEU | LYS | GLY | ASN | ||||
| 3 | SER | VAL | SER | LEU | ASN | ASP | PHE | LYS | GLY | LYS | ||||
| 4 | TYR | VAL | LEU | VAL | ASP | PHE | TRP | PHE | ALA | GLY | ||||
| 5 | CYS | SER | TRP | CYS | ARG | LYS | GLU | THR | PRO | TYR | ||||
| 6 | LEU | LEU | LYS | THR | TYR | ASN | ALA | PHE | LYS | ASP | ||||
| 7 | LYS | GLY | PHE | THR | ILE | TYR | GLY | VAL | SER | THR | ||||
| 8 | ASP | ARG | ARG | GLU | GLU | ASP | TRP | LYS | LYS | ALA | ||||
| 9 | ILE | GLU | GLU | ASP | LYS | SER | TYR | TRP | ASN | GLN | ||||
| 10 | VAL | LEU | LEU | GLN | LYS | ASP | ASP | VAL | LYS | ASP | ||||
| 11 | VAL | LEU | GLU | SER | TYR | CYS | ILE | VAL | GLY | PHE | ||||
| 12 | PRO | HIS | ILE | ILE | LEU | VAL | ASP | PRO | GLU | GLY | ||||
| 13 | LYS | ILE | VAL | ALA | LYS | GLU | LEU | ARG | GLY | ASP | ||||
| 14 | ASP | LEU | TYR | ASN | THR | VAL | GLU | LYS | PHE | VAL | ||||
| 15 | ASN | GLY | ALA | LYS | GLU | GLY | HIS | HIS | HIS | HIS | ||||
| 16 | HIS | HIS |
Samples:
sample_1: thiol:disulfide interchange protein, [U-13C; U-15N], 1 mM; sodium phosphate 20 mM; sodium chloride 50 mM; DTT 1 mM; EDTA 1 mM
sample_2: thiol:disulfide interchange protein, [U-13C; U-15N], 1 mM; sodium phosphate 20 mM; sodium chloride 50 mM; DTT 1 mM; EDTA 1 mM
sample_conditions_1: ionic strength: 70 mM; pH: 7.0; pressure: 1 atm; temperature: 303 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 15N NOESY-HSQC | sample_1 | isotropic | sample_conditions_1 |
| 13C CT-HSQC | sample_2 | isotropic | sample_conditions_1 |
| aromatic 13C HSQC | sample_2 | isotropic | sample_conditions_1 |
| 13C NOESY-HSQC | sample_2 | isotropic | sample_conditions_1 |
| 13C aromatic NOESY-HSQC | sample_2 | isotropic | sample_conditions_1 |
| HNCO | sample_1 | isotropic | sample_conditions_1 |
| HNCACO | sample_1 | isotropic | sample_conditions_1 |
| HNCA | sample_1 | isotropic | sample_conditions_1 |
| HNCOCA | sample_1 | isotropic | sample_conditions_1 |
| HNCACB | sample_1 | isotropic | sample_conditions_1 |
| CBCACONH | sample_1 | isotropic | sample_conditions_1 |
Software:
CNS v1.21, Brunger A. T. et.al. - refinement, structure solution
CCPN v2.1.5, CCPN - chemical shift assignment, peak picking
ARIA v2.3, Linge, O, . - data analysis
NMRPipe v5.4, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing
MDDNMR v2.0, (MDDNMR) Orekhov, Jaravine, Kazimierczuk - collection, processing
MDDGUI v1.0, (MDDGUI) Lemak, Gutmanas, Chitayat, Karra, Fares, Sunnerhagen, Arrowsmith - collection, processing
VNMRJ v2.2D, Varian - collection
TOPSPIN v2.1, Bruker Biospin - collection
NMR spectrometers:
- Varian Inova 600 MHz
- Bruker Avance 900 MHz
Related Database Links:
| PDB | |
| EMBL | CDF17112 CUO45804 CUP23578 CUQ28905 |
| GB | ABR39883 AII62327 AII68254 ALA74015 ALK84387 |
| REF | WP_005839115 WP_005848742 WP_007844725 WP_007845545 WP_008668408 |
Download simulated HSQC data in one of the following formats:
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or all simulated shifts
SPARKY: Backbone
or all simulated shifts