BMRB Entry 7407
Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR7407
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Title: Backbone 1H, 13C, and 15N Chemical Shift Assignments for MxiD in complex with MxiM PubMed: 18940609
Deposition date: 2007-09-27 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:
MxiD(525-570), polymer, 50 residues, 5500 Da.
MxiM(28-142), polymer, 115 residues, Formula weight is not available
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):
MxiD(525-570): GSHMKESSYYNTAEYKSLIS
EREIQKTTQIIPSETTLLED
EKSLVSYLNY
MxiM(28-142): SSSNSEKEWHIVPVSKDYFS
IPNDLLWSFNTTNKSINVYS
KCISGKAVYSFNAGKFMGNF
NVKEVDGCFMDAQKIAIDKL
FSMLKDGVVLKGNKINDTIL
IEKDGEVKLKLIRGI
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 76 |
| 15N chemical shifts | 37 |
| 1H chemical shifts | 37 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | MxiD(525-570) | 1 |
| 2 | MxiM(28-142) | 2 |
Entities:
Entity 1, MxiD(525-570) 50 residues - 5500 Da.
Residues 1-4 represent a non-native tag
| 1 | GLY | SER | HIS | MET | LYS | GLU | SER | SER | TYR | TYR | |
| 2 | ASN | THR | ALA | GLU | TYR | LYS | SER | LEU | ILE | SER | |
| 3 | GLU | ARG | GLU | ILE | GLN | LYS | THR | THR | GLN | ILE | |
| 4 | ILE | PRO | SER | GLU | THR | THR | LEU | LEU | GLU | ASP | |
| 5 | GLU | LYS | SER | LEU | VAL | SER | TYR | LEU | ASN | TYR |
Entity 2, MxiM(28-142) 115 residues - Formula weight is not available
| 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 |
Samples:
sample_1: MxiD(525-570), [U-95% 13C; U-95% 15N], 0.2 - 0.3 mM; MxiM(28-142) 0.2 - 0.3 mM; HEPES 20 mM; dodecylmaltosid 0.5 mM; H2O 95%; D2O 5%
sample_conditions_1: ionic strength: 20 mM; pH: 7.5; pressure: 1 atm; temperature: 301 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 HNCA | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCACB | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | sample_1 | isotropic | sample_conditions_1 |
Software:
NMRView vnmrview5.0.4.linux, Johnson, One Moon Scientific - chemical shift assignment
NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing
NMR spectrometers:
- Varian Unity 500 MHz
- 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