BMRB Entry 30007
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR30007
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Title: Solution structure of the apo state of the acyl carrier protein from the MLSA2 subunit of the mycolactone polyketide synthase
Deposition date: 2016-01-28 Original release date: 2016-03-14
Authors: Vance, S.; Tkachenko, O.; Thomas, B.; Bassuni, M.; Hong, H.; Nietlispach, D.; Broadhurst, R.
Citation: Vance, S.; Tkachenko, O.; Thomas, B.; Bassuni, M.; Hong, H.; Nietlispach, D.; Broadhurst, R.. "The dynamics of a sticky swinging arm: studies of an acyl carrier protein domain from the mycolactone polyketide synthase" . ., .-..
Assembly members:
entity_1, polymer, 95 residues, 10237.473 Da.
Natural source: Common Name: Mycobacterium ulcerans Taxonomy ID: 1809 Superkingdom: Bacteria Kingdom: not available Genus/species: Mycobacterium ulcerans
Experimental source: Production method: recombinant technology Host organism: Escherichia coli BL21(DE3)
Entity Sequences (FASTA):
entity_1: GSHMRLNGLSPQQQQQTLAT
LVAAATATVLGHHTPESISP
ATAFKDLGIDSLTALELRNT
LTHNTGLDLPPTLIFDHPTP
HALTQHLHTRLTQSH
- assigned_chemical_shifts
Data type | Count |
13C chemical shifts | 348 |
15N chemical shifts | 93 |
1H chemical shifts | 542 |
Additional metadata:
Assembly:
Entity Assembly ID | Entity Name | Entity ID |
---|---|---|
1 | entity_1 | 1 |
Entities:
Entity 1, entity_1 95 residues - 10237.473 Da.
1 | GLY | SER | HIS | MET | ARG | LEU | ASN | GLY | LEU | SER | ||||
2 | PRO | GLN | GLN | GLN | GLN | GLN | THR | LEU | ALA | THR | ||||
3 | LEU | VAL | ALA | ALA | ALA | THR | ALA | THR | VAL | LEU | ||||
4 | GLY | HIS | HIS | THR | PRO | GLU | SER | ILE | SER | PRO | ||||
5 | ALA | THR | ALA | PHE | LYS | ASP | LEU | GLY | ILE | ASP | ||||
6 | SER | LEU | THR | ALA | LEU | GLU | LEU | ARG | ASN | THR | ||||
7 | LEU | THR | HIS | ASN | THR | GLY | LEU | ASP | LEU | PRO | ||||
8 | PRO | THR | LEU | ILE | PHE | ASP | HIS | PRO | THR | PRO | ||||
9 | HIS | ALA | LEU | THR | GLN | HIS | LEU | HIS | THR | ARG | ||||
10 | LEU | THR | GLN | SER | HIS |
Samples:
sample_1: entity_1 mM; 333-trimethylsilylpropionate, sodium salt 0.1 ± .05 mM; sodium phosphate 150 ± 25 mM
sample_conditions_1: ionic strength: 150 mM; pH: 7.5; pressure: 1 atm; temperature: 283 K
Experiments:
Name | Sample | Sample state | Sample conditions |
---|---|---|---|
2D [1H,15N]-HSQC | sample_1 | isotropic | sample_conditions_1 |
3D 15N-TOCSY-HSQC | sample_1 | isotropic | sample_conditions_1 |
3D 15N-NOESY-HSQC | sample_1 | isotropic | sample_conditions_1 |
3D HNCA | sample_1 | isotropic | sample_conditions_1 |
3D HNCACB | sample_1 | isotropic | sample_conditions_1 |
3D HCCH-TOCSY | sample_1 | isotropic | sample_conditions_1 |
3D CBCA(CO)NH | sample_1 | isotropic | sample_conditions_1 |
3D HN(CO)CA | sample_1 | isotropic | sample_conditions_1 |
3D 13C-NOESY-HSQC | sample_1 | isotropic | sample_conditions_1 |
Software:
ARIA, Linge, O'Donoghue and Nilges - structure calculation
Analysis, CCPN - chemical shift assignment, peak picking
NMR spectrometers:
- Bruker DRX 500 MHz
- Bruker Avance 800 MHz
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts