BMRB Entry 17900
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR17900
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Title: Solution NMR Structure of BfR322 from Bacteroides fragilis, Northeast Structural Genomics Consortium Target BfR322
Deposition date: 2011-08-29 Original release date: 2011-09-19
Authors: Mills, Jeffrey; Lee, Hsiau; Lee, Dan; Ciccosanti, Colleen; Janjua, Haleema; Nair, R.; Rost, B.; Acton, T.; Xiao, R.; Everett, J.; Prestegard, J.; Montelione, G.; Szyperski, Thomas
Citation: Mills, Jeffrey; Lee, Hsiau; Lee, Dan; Ciccosanti, Colleen; Janjua, Haleema; Nair, R.; Rost, B.; Acton, T.; Xiao, R.; Everett, J.; Prestegard, J.; Montelione, G.; Szyperski, Thomas. "Northeast Structural Genomics Consortium Target BfR322" To be published ., .-..
Assembly members:
BfR322, polymer, 136 residues, 16122.099 Da.
Natural source: Common Name: Bacteroides fragilis Taxonomy ID: 817 Superkingdom: Bacteria Kingdom: not available Genus/species: Bacteroides fragilis
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
BfR322: MKKEKIHLEYLLNATSKNIL
WSAISTPTGLEDWFADKVVS
DDKTVTFCWGKTEQRQAGIV
AIRAYSFIRFHWLDDENERD
YFEIKMSYNELTGDYVLEIT
DFSEADEADDLKELWDSQVS
KLRRTCGFLEHHHHHH
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 526 |
| 15N chemical shifts | 130 |
| 1H chemical shifts | 836 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | BfR322 | 1 |
Entities:
Entity 1, BfR322 136 residues - 16122.099 Da.
| 1 | MET | LYS | LYS | GLU | LYS | ILE | HIS | LEU | GLU | TYR | ||||
| 2 | LEU | LEU | ASN | ALA | THR | SER | LYS | ASN | ILE | LEU | ||||
| 3 | TRP | SER | ALA | ILE | SER | THR | PRO | THR | GLY | LEU | ||||
| 4 | GLU | ASP | TRP | PHE | ALA | ASP | LYS | VAL | VAL | SER | ||||
| 5 | ASP | ASP | LYS | THR | VAL | THR | PHE | CYS | TRP | GLY | ||||
| 6 | LYS | THR | GLU | GLN | ARG | GLN | ALA | GLY | ILE | VAL | ||||
| 7 | ALA | ILE | ARG | ALA | TYR | SER | PHE | ILE | ARG | PHE | ||||
| 8 | HIS | TRP | LEU | ASP | ASP | GLU | ASN | GLU | ARG | ASP | ||||
| 9 | TYR | PHE | GLU | ILE | LYS | MET | SER | TYR | ASN | GLU | ||||
| 10 | LEU | THR | GLY | ASP | TYR | VAL | LEU | GLU | ILE | THR | ||||
| 11 | ASP | PHE | SER | GLU | ALA | ASP | GLU | ALA | ASP | ASP | ||||
| 12 | LEU | LYS | GLU | LEU | TRP | ASP | SER | GLN | VAL | SER | ||||
| 13 | LYS | LEU | ARG | ARG | THR | CYS | GLY | PHE | LEU | GLU | ||||
| 14 | HIS | HIS | HIS | HIS | HIS | HIS |
Samples:
NC: BfR322, [U-100% 13C; U-100% 15N], 0.65 mM; sodium chloride 100 mM; DTT 5 mM; sodium azide 0.02%; TRIS 10 mM; H2O 95%; D2O 5%
NC5: BfR322, [U-5% 13C; U-100% 15N], 0.86 mM; sodium chloride 100 mM; DTT 5 mM; sodium azide 0.02%; TRIS 10 mM; H2O 95%; D2O 5%
NC5aniso: BfR322, [U-10% 13C; U-100% 15N], 0.86 mM; sodium chloride 100 mM; DTT 5 mM; sodium azide 0.02%; TRIS 10 mM; phage 12.5 mg/ml; H2O 95%; D2O 5%
sample_conditions_1: pH: 7.5; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | NC | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | NC | isotropic | sample_conditions_1 |
| 3D HNCO | NC | isotropic | sample_conditions_1 |
| 3D CBCA(CO)NH | NC | isotropic | sample_conditions_1 |
| 3D HNCACB | NC | isotropic | sample_conditions_1 |
| 3D HBHA(CO)NH | NC | isotropic | sample_conditions_1 |
| 3D simutaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H NOESY | NC | isotropic | sample_conditions_1 |
| HCCH-TOCSY | NC | isotropic | sample_conditions_1 |
| HCCH-COSY | NC | isotropic | sample_conditions_1 |
| 2D 1H-15N HSQC | NC5aniso | anisotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | NC5 | isotropic | sample_conditions_1 |
Software:
CNS, Brunger, Adams, Clore, Gros, Nilges and Read - refinemen,structure solution,geometry optimization
CYANA v3.0, Guntert, Mumenthaler and Wuthrich - refinement,geometry optimization,structure solution
AutoStruct v2.1, Huang, Tejero, Powers and Montelione - data analysis,refinement
AutoAssign v2.1, Zimmerman, Moseley, Kulikowski and Montelione - chemical shift assignment, data analysis
PROSA, Guntert - processing
CARA, Keller et al. - chemical shift assignment, data analysis, peak picking
VNMRJ, Varian - collection
PINE, Bahrami, Markley, Assadi, and Eghbalnia - chemical shift assignment
TALOS+, Shen, Cornilescu, Delaglio and Bax - geometry optimization
NMR spectrometers:
- Varian INOVA 750 MHz
- Varian INOVA 600 MHz
Related Database Links:
| PDB | |
| DBJ | BAD47341 |
| EMBL | CAH06297 CBW21179 CDD39276 CUA17179 |
| GB | AKA54061 EES88119 EEZ26067 EGN01295 EIK38783 |
| REF | WP_005784512 WP_008658377 WP_032593332 YP_097875 |
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts