BMRB Entry 18152
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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/BMR18152
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Title: Backbone 1H, 13C, and 15N Chemical Shift Assignments for the catalytic domain of B. anthracis SrtD PubMed: 22974341
Deposition date: 2011-12-19 Original release date: 2012-09-19
Authors: Robson, Scott; Weiner, Ethan; Clubb, Robert
Citation: Robson, Scott; Jacobitz, Alex; Phillips, Martin; Clubb, Robert. "Solution structure of the sortase required for efficient production of infectious Bacillus anthracis spores." Biochemistry 51, 7953-7963 (2012).
Assembly members:
entity, polymer, 147 residues, 16547.906 Da.
Natural source: Common Name: E. coli Taxonomy ID: 562 Superkingdom: Bacteria Kingdom: not available Genus/species: Escherichia coli
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
entity: GSHMSSQTEHKEGEKVAMLN
IPKLKKKFSIYWGADDATLK
KGVGMFVSDVTTTPSGGGHT
VLSGHRDTVFTDLGQLKEKD
TLVLEYDNKTYTYEIQKIWI
THADDRTVIIKKEEPILTLT
TCYPFDYIGDAPDRYIIEAK
LTGSYSK
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 525 |
| 15N chemical shifts | 121 |
| 1H chemical shifts | 785 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | BA_SrtD | 1 |
Entities:
Entity 1, BA_SrtD 147 residues - 16547.906 Da.
| 1 | GLY | SER | HIS | MET | SER | SER | GLN | THR | GLU | HIS | ||||
| 2 | LYS | GLU | GLY | GLU | LYS | VAL | ALA | MET | LEU | ASN | ||||
| 3 | ILE | PRO | LYS | LEU | LYS | LYS | LYS | PHE | SER | ILE | ||||
| 4 | TYR | TRP | GLY | ALA | ASP | ASP | ALA | THR | LEU | LYS | ||||
| 5 | LYS | GLY | VAL | GLY | MET | PHE | VAL | SER | ASP | VAL | ||||
| 6 | THR | THR | THR | PRO | SER | GLY | GLY | GLY | HIS | THR | ||||
| 7 | VAL | LEU | SER | GLY | HIS | ARG | ASP | THR | VAL | PHE | ||||
| 8 | THR | ASP | LEU | GLY | GLN | LEU | LYS | GLU | LYS | ASP | ||||
| 9 | THR | LEU | VAL | LEU | GLU | TYR | ASP | ASN | LYS | THR | ||||
| 10 | TYR | THR | TYR | GLU | ILE | GLN | LYS | ILE | TRP | ILE | ||||
| 11 | THR | HIS | ALA | ASP | ASP | ARG | THR | VAL | ILE | ILE | ||||
| 12 | LYS | LYS | GLU | GLU | PRO | ILE | LEU | THR | LEU | THR | ||||
| 13 | THR | CYS | TYR | PRO | PHE | ASP | TYR | ILE | GLY | ASP | ||||
| 14 | ALA | PRO | ASP | ARG | TYR | ILE | ILE | GLU | ALA | LYS | ||||
| 15 | LEU | THR | GLY | SER | TYR | SER | LYS |
Samples:
sample_1: HEPES 20 mM; H2O 93%; D20 7%
sample_2: HEPES 20 mM; D2O 100%
sample_conditions_1: ionic strength: 20 mM; pH: 6.0; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 3D HNCA | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCACB | 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 HN(CA)CO | sample_1 | isotropic | sample_conditions_1 |
| 3D HNHA | sample_1 | isotropic | sample_conditions_1 |
| 3D HNHB | sample_1 | isotropic | sample_conditions_1 |
| 3D HBHA(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D C(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D HCCH-TOCSY | sample_2 | isotropic | sample_conditions_1 |
| 3D HCCH-COSY | sample_2 | isotropic | sample_conditions_1 |
| 2D (HB)CB(CGCDCE)HE | sample_2 | isotropic | sample_conditions_1 |
| 2D (HB)CB(CGCD)HD | sample_2 | isotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY aliphatic | sample_2 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC aromatic | sample_2 | isotropic | sample_conditions_1 |
Software:
CARA, Keller and Wuthrich - chemical shift assignment
X-PLOR NIH, Schwieters, Kuszewski, Tjandra and Clore - structure solution
NMR spectrometers:
- Bruker Avance 500 MHz
- Bruker Avance 600 MHz
- Bruker Avance 800 MHz
Related Database Links:
| BMRB | 17109 |
| PDB | |
| DBJ | BAR74314 GAF00419 GAO61843 GAO67625 |
| EMBL | COE74822 CUB43016 CUB56473 |
| GB | AAP28746 AAT34193 AAT57002 AAT63578 ABK87585 |
| REF | NP_847260 WP_000771569 WP_000771599 WP_000771600 WP_000771601 |
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts