BMRB Entry 34196
Click here to enlarge.
PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR34196
MolProbity Validation Chart
NMR-STAR file interactive viewer.
NMR-STAR v3 text file.
NMR-STAR v2.1 text file (deprecated)
XML gzip file.
RDF gzip file.
All files associated with the entry
Title: Solution Structure of Docking Domain Complex of RXP NRPS: Kj12C NDD - Kj12B CDD PubMed: 30341296
Deposition date: 2017-11-06 Original release date: 2018-10-24
Authors: Hacker, C.; Cai, X.; Kegler, C.; Zhao, L.; Weickhmann, A.; Bode, H.; Woehnert, J.
Citation: Cai, X.; Hacker, C.; Kegler, C.; Zhai, L.; Woehnert, J.; Bode, H.. "Structure-based redesign of docking domain interactions modulates the product spectrum of a rhabdopeptide-synthesizing NRPS" Nat. Commun. 9, 4366-4366 (2018).
Assembly members:
entity_1, polymer, 99 residues, 11107.151 Da.
Natural source: Common Name: Xenorhabdus stockiae Taxonomy ID: 351614 Superkingdom: Bacteria Kingdom: not available Genus/species: Xenorhabdus stockiae
Experimental source: Production method: recombinant technology Host organism: Escherichia coli 'BL21-Gold(DE3)pLysS AG'
Entity Sequences (FASTA):
entity_1: GIDAAQIVDEALEQGITLFV
VNNRLQYETSRDSIPTELLN
KWKQHKQELIDFLNQLDSEE
QTKGSGSGSGSGSGSLLKEK
RKHFQAEQNSSQEYLRGEI
- assigned_chemical_shifts
- spectral_peak_list
| Data type | Count |
| 13C chemical shifts | 312 |
| 15N chemical shifts | 90 |
| 1H chemical shifts | 626 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | entity_1 | 1 |
Entities:
Entity 1, entity_1 99 residues - 11107.151 Da.
| 1 | GLY | ILE | ASP | ALA | ALA | GLN | ILE | VAL | ASP | GLU | ||||
| 2 | ALA | LEU | GLU | GLN | GLY | ILE | THR | LEU | PHE | VAL | ||||
| 3 | VAL | ASN | ASN | ARG | LEU | GLN | TYR | GLU | THR | SER | ||||
| 4 | ARG | ASP | SER | ILE | PRO | THR | GLU | LEU | LEU | ASN | ||||
| 5 | LYS | TRP | LYS | GLN | HIS | LYS | GLN | GLU | LEU | ILE | ||||
| 6 | ASP | PHE | LEU | ASN | GLN | LEU | ASP | SER | GLU | GLU | ||||
| 7 | GLN | THR | LYS | GLY | SER | GLY | SER | GLY | SER | GLY | ||||
| 8 | SER | GLY | SER | GLY | SER | LEU | LEU | LYS | GLU | LYS | ||||
| 9 | ARG | LYS | HIS | PHE | GLN | ALA | GLU | GLN | ASN | SER | ||||
| 10 | SER | GLN | GLU | TYR | LEU | ARG | GLY | GLU | ILE |
Samples:
sample_1: KJ12C Ndd 12xGS KJ12B Cdd, [U-99% 15N], 700 uM; sodium phosphate buffer 50 mM; sodium chloride 100 mM
sample_2: KJ12C Ndd 12xGS KJ12B Cdd, [U-99% 13C; U-99% 15N], 850 uM; sodium phosphate buffer 50 mM; sodium chloride 100 mM
sample_conditions_1: ionic strength: 150 mM; pH: 6.5; pressure: 1 Pa; temperature: 293 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 3D 1H-15N NOESY | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY | sample_2 | isotropic | sample_conditions_1 |
| 3D HCCH-TOCSY | sample_2 | isotropic | sample_conditions_1 |
| 3D HCCH-TOCSY | sample_2 | isotropic | sample_conditions_1 |
| 3D HBHA(CO)NH | sample_2 | isotropic | sample_conditions_1 |
| 3D b-tr-HN(CO)CA | sample_2 | isotropic | sample_conditions_1 |
| 3D b-tr-HNCACB | sample_2 | isotropic | sample_conditions_1 |
| 3D b-tr-HNCO | sample_2 | isotropic | sample_conditions_1 |
| 2D 1H-15N b-tr-HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC aromatic | sample_2 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC aliphatic | sample_2 | isotropic | sample_conditions_1 |
Software:
OpalP v3.97, Guentert Peter - refinement
CARA v1.8.4.2, Keller, R. (2004) The Computer Aided Resonance Tutorial, CANTINA Verlag, Goldau - chemical shift assignment
TOPSPIN v3.5, Bruker Biospin - collection
Analysis, CCPN - data analysis
UNIO v10, Herrmann, Thorsten, Guentert, Peter and Wuethrich, Kurt - peak picking
CYANA v3.97, Guentert Peter - structure calculation
NMR spectrometers:
- Bruker Avance 600 MHz
- Bruker Avance 599 MHz
- Bruker Avance 800 MHz
- Bruker Avance 600 MHz
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts