BMRB Entry 34448
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR34448
MolProbity Validation Chart
NMR-STAR file interactive viewer.
NMR-STAR v3 text file.
XML gzip file.
RDF gzip file.
All files associated with the entry
Citation: Risser, F.; Collin, S.; Dos Santos-Morais, R.; Gruez, A.; Chagot, B.; Weissman, K.. "Towards improved understanding of intersubunit interactions in modular polyketide biosynthesis: Docking in the enacyloxin IIa polyketide synthase" J. Struct. Biol. 212, 107581-107581 (2020).
PubMed: 32717326
Assembly members:
entity_1, polymer, 87 residues, 9150.089 Da.
Natural source: Common Name: Burkholderia ambifaria Taxonomy ID: 339670 Superkingdom: Bacteria Kingdom: not available Genus/species: Burkholderia ambifaria
Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pBG102
Entity Sequences (FASTA):
entity_1: GPGSYAPLDTELSEIEGLQD
DDLAALLGKEFIREGGGSGG
GSGGGSMNKPTSSDGWKDDY
LSRLSRLSKNQLMALALKLK
QQQLEQG
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 654 |
| 15N chemical shifts | 178 |
| 1H chemical shifts | 1106 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | unit_1 | 1 |
| 2 | unit_2 | 1 |
Entities:
Entity 1, unit_1 87 residues - 9150.089 Da.
| 1 | GLY | PRO | GLY | SER | TYR | ALA | PRO | LEU | ASP | THR | ||||
| 2 | GLU | LEU | SER | GLU | ILE | GLU | GLY | LEU | GLN | ASP | ||||
| 3 | ASP | ASP | LEU | ALA | ALA | LEU | LEU | GLY | LYS | GLU | ||||
| 4 | PHE | ILE | ARG | GLU | GLY | GLY | GLY | SER | GLY | GLY | ||||
| 5 | GLY | SER | GLY | GLY | GLY | SER | MET | ASN | LYS | PRO | ||||
| 6 | THR | SER | SER | ASP | GLY | TRP | LYS | ASP | ASP | TYR | ||||
| 7 | LEU | SER | ARG | LEU | SER | ARG | LEU | SER | LYS | ASN | ||||
| 8 | GLN | LEU | MET | ALA | LEU | ALA | LEU | LYS | LEU | LYS | ||||
| 9 | GLN | GLN | GLN | LEU | GLU | GLN | GLY |
Samples:
sample_1: protein, [U-100% 13C; U-100% 15N], 1 mM
sample_conditions_1: ionic strength: 0.1 M; pH: 6.5; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC aliphatic | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC aromatic | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCO | sample_1 | isotropic | sample_conditions_1 |
| 3D CBCA(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY aromatic | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY aliphatic | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | sample_1 | isotropic | sample_conditions_1 |
| 3D H(CCO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D C(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D HCCH-TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCACB | sample_1 | isotropic | sample_conditions_1 |
Software:
Amber, Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman - refinement
CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation
Sparky, Goddard - chemical shift assignment
TopSpin, Bruker Biospin - collection
NMR spectrometers:
- Bruker DRX 600 MHz
Download HSQC peak lists in one of the following formats:
CSV: Backbone
or all simulated peaks
SPARKY: Backbone
or all simulated peaks