BMRB Entry 15504
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR15504
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Title: Structural characterization of the type III pilotin-secretin interaction in Shigella flexneri by NMR spectroscopy PubMed: 18940609
Deposition date: 2007-10-02 Original release date: 2008-10-31
Authors: Okon, Mark; Lario, Paula; Creagh, Louise; Jung, Young; Maurelli, Anthony; Strynadka, Natalie; McIntosh, Lawrence
Citation: Okon, Mark; Moraea, Trevor; Lario, Paula; Creagh, Louise; Haynes, Charles; Strynadka, Natalie; McIntosh, Lawrence. "Structural characterization of the type-III pilot-secretin complex from Shigella flexneri" Structure 16, 1544-1554 (2008).
Assembly members:
MxiM(28-142), polymer, 115 residues, 12650 Da.
MxiD(553-570), polymer, 19 residues, 2020 Da.
Natural source: Common Name: Shigella flexneri Taxonomy ID: 623 Superkingdom: Bacteria Kingdom: not available Genus/species: Shigella flexneri
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
MxiM(28-142): SSSNSEKEWHIVPVSKDYFS
IPNDLLWSFNTTNKSINVYS
KCISGKAVYSFNAGKFMGNF
NVKEVDGCFMDAQKIAIDKL
FSMLKDGVVLKGNKINDTIL
IEKDGEVKLKLIRGI
MxiD(553-570): SETTLLEDEKSLVSYLNYX
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 508 |
| 15N chemical shifts | 116 |
| 1H chemical shifts | 937 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | MxiM(28-142) | 1 |
| 2 | MxiD(553-570) | 2 |
Entities:
Entity 1, MxiM(28-142) 115 residues - 12650 Da.
| 1 | SER | SER | SER | ASN | SER | GLU | LYS | GLU | TRP | HIS | ||||
| 2 | ILE | VAL | PRO | VAL | SER | LYS | ASP | TYR | PHE | SER | ||||
| 3 | ILE | PRO | ASN | ASP | LEU | LEU | TRP | SER | PHE | ASN | ||||
| 4 | THR | THR | ASN | LYS | SER | ILE | ASN | VAL | TYR | SER | ||||
| 5 | LYS | CYS | ILE | SER | GLY | LYS | ALA | VAL | TYR | SER | ||||
| 6 | PHE | ASN | ALA | GLY | LYS | PHE | MET | GLY | ASN | PHE | ||||
| 7 | ASN | VAL | LYS | GLU | VAL | ASP | GLY | CYS | PHE | MET | ||||
| 8 | ASP | ALA | GLN | LYS | ILE | ALA | ILE | ASP | LYS | LEU | ||||
| 9 | PHE | SER | MET | LEU | LYS | ASP | GLY | VAL | VAL | LEU | ||||
| 10 | LYS | GLY | ASN | LYS | ILE | ASN | ASP | THR | ILE | LEU | ||||
| 11 | ILE | GLU | LYS | ASP | GLY | GLU | VAL | LYS | LEU | LYS | ||||
| 12 | LEU | ILE | ARG | GLY | ILE |
Entity 2, MxiD(553-570) 19 residues - 2020 Da.
N-end residue is ACE
| 1 | SER | GLU | THR | THR | LEU | LEU | GLU | ASP | GLU | LYS | ||||
| 2 | SER | LEU | VAL | SER | TYR | LEU | ASN | TYR | ACE |
Samples:
sample_1: MxiM(28-142), [U-95% 13C; U-95% 15N], 0.3 - 0.5 mM; MxiD(553-570) 0.5 - 0.7 mM; HEPES 20 mM; dodecylmaltosid 0.5 mM; H2O 95%; D2O 5%
sample_conditions_1: ionic strength: 20 mM; pH: 6.5; pressure: 1 atm; temperature: 288 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | 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 |
| 3D HN(CO)CA | sample_1 | isotropic | sample_conditions_1 |
| 3D HCCH-TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY | sample_1 | isotropic | sample_conditions_1 |
| 13C/15N_F1,F2-filtered_NOESY | sample_1 | isotropic | sample_conditions_1 |
| 13C/15N_F1,F2-filtered_TOCSY | sample_1 | isotropic | sample_conditions_1 |
Software:
NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing
NMRView vnmrview5.0.4.linux, Johnson, One Moon Scientific - chemical shift assignment
NMR spectrometers:
- Varian INOVA 600 MHz
Related Database Links:
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts