BMRB Entry 18987
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS, SPARTA
BMRB Entry DOI: doi:10.13018/BMR18987
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Title: Solution NMR structure of SACOL0876 from Staphylococcus aureus COL, NESG target ZR353 and CSGID target IDP00841
Deposition date: 2013-01-29 Original release date: 2013-02-01
Authors: Wu, Bin; Yee, Adelinda; Houliston, Scott; Garcia, Maite; Savchenko, Alexei; Arrowsmith, Cheryl
Citation: Wu, Bin; Yee, Adelinda; Houliston, Scott; Garcia, Maite; Savchenko, Alexei; Arrowsmith, Cheryl. "Solution NMR structure of SACOL0876 from Staphylococcus aureus COL, NESG target ZR353 and CSGID target IDP00841" Not known ., .-..
Assembly members:
SACOL0876, polymer, 142 residues, 13618.799 Da.
Natural source: Common Name: Staphylococcus aureus Taxonomy ID: 1280 Superkingdom: Bacteria Kingdom: not available Genus/species: Staphylococcus aureus
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
SACOL0876: MHHHHHHSSGVDLGTENLYF
QSNAMIKFYQYKNCTTCKKA
AKFLDEYGVSYEPIDIVQHT
PTINEFKTIIANTGVEINKL
FNTHGAKYRELDLKNKLQTL
SDDEKLELLSSDGMLVKRPL
AVMGDKITLGFKEDQYKETW
LA
- assigned_chemical_shifts
- spectral_peak_list
| Data type | Count |
| 13C chemical shifts | 487 |
| 15N chemical shifts | 109 |
| 1H chemical shifts | 810 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | SACOL0876 | 1 |
Entities:
Entity 1, SACOL0876 142 residues - 13618.799 Da.
| 1 | MET | HIS | HIS | HIS | HIS | HIS | HIS | SER | SER | GLY | ||||
| 2 | VAL | ASP | LEU | GLY | THR | GLU | ASN | LEU | TYR | PHE | ||||
| 3 | GLN | SER | ASN | ALA | MET | ILE | LYS | PHE | TYR | GLN | ||||
| 4 | TYR | LYS | ASN | CYS | THR | THR | CYS | LYS | LYS | ALA | ||||
| 5 | ALA | LYS | PHE | LEU | ASP | GLU | TYR | GLY | VAL | SER | ||||
| 6 | TYR | GLU | PRO | ILE | ASP | ILE | VAL | GLN | HIS | THR | ||||
| 7 | PRO | THR | ILE | ASN | GLU | PHE | LYS | THR | ILE | ILE | ||||
| 8 | ALA | ASN | THR | GLY | VAL | GLU | ILE | ASN | LYS | LEU | ||||
| 9 | PHE | ASN | THR | HIS | GLY | ALA | LYS | TYR | ARG | GLU | ||||
| 10 | LEU | ASP | LEU | LYS | ASN | LYS | LEU | GLN | THR | LEU | ||||
| 11 | SER | ASP | ASP | GLU | LYS | LEU | GLU | LEU | LEU | SER | ||||
| 12 | SER | ASP | GLY | MET | LEU | VAL | LYS | ARG | PRO | LEU | ||||
| 13 | ALA | VAL | MET | GLY | ASP | LYS | ILE | THR | LEU | GLY | ||||
| 14 | PHE | LYS | GLU | ASP | GLN | TYR | LYS | GLU | THR | TRP | ||||
| 15 | LEU | ALA |
Samples:
sample_1: SACOL0876, [U-100% 13C; U-100% 15N], 0.3 mM; TRIS, [U-100% 2H], 10 mM; sodium chloride 300 mM; DTT, [U-100% 2H], 10 mM; NaN3 0.01%; benzamidine 10 mM; inhibitor cocktail 1 x
sample_2: SACOL0876, [U-100% 13C; U-100% 15N], 0.3 mM; TRIS, [U-100% 2H], 10 mM; sodium chloride 300 mM; DTT, [U-100% 2H], 10 mM; NaN3 0.01%; benzamidine 10 mM; inhibitor cocktail 1 x
sample_3: SACOL0876, [U-7% 13C; U-100% 15N], 0.2 mM; TRIS, [U-100% 2H], 10 mM; sodium chloride 300 mM; DTT, [U-100% 2H], 10 mM; NaN3 0.01%; benzamidine 10 mM; inhibitor cocktail 1 x
sample_conditions_1: ionic strength: 300 mM; pH: 7.0; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 3D HNCO | sample_1 | isotropic | sample_conditions_1 |
| 3D CBCA(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D HBHA(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCA | sample_1 | isotropic | sample_conditions_1 |
| 3D HCCH-TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 3D CCH-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 |
| 3D 1H-13C NOESY aromatic | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY | sample_2 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_3 | isotropic | sample_conditions_1 |
Software:
NMRPipe v2.3, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing
MDDGUI v1.0, Gutmanas, Arrowsmith - processing
SPARKY v3.95, Goddard - data analysis
FMCGUI v2.4, Lemak, Arrowsmith - chemical shift assignment
CYANA v3.0, Guntert, Mumenthaler and Wuthrich - structure solution
CNS, Brunger, Adams, Clore, Gros, Nilges and Read - refinement
AutoStruct, Huang, Tejero, Powers and Montelione - NMR structure quality assessment
PSVS, Bhattacharya and Montelione - NMR structure quality assessment
FAWN, Lemak, Arrowsmith - chemical shift assignment
NMR spectrometers:
- Bruker Avance 500 MHz
- Bruker Avance 800 MHz
- Bruker Avance 600 MHz
Related Database Links:
| PDB | |
| DBJ | BAB41996 BAB56994 BAB94650 BAF67047 BAF77711 |
| EMBL | CAG39872 CAG42547 CAI80451 CAQ49313 CBI48760 |
| GB | AAW36430 ABD22208 ABD29961 ABQ48633 ABR51704 |
| REF | WP_000589548 WP_000589549 WP_000589550 WP_000589551 WP_000589552 |
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts