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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/BMR34870
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: Karanth, M.; Kirkpatrick, J.; Krausze, J.; Schmelz, S.; Scrima, A.; Carlomagno, T.. "The specificity of intermodular recognition in a prototypical nonribosomal peptide synthetase depends on an adaptor domain" Sci. Adv. 10, eadm9404-eadm9404 (2024).
PubMed: 38896613
Assembly members:
entity_1, polymer, 95 residues, 9985.311 Da.
Natural source: Common Name: Streptomyces regensis Taxonomy ID: 68263 Superkingdom: Bacteria Kingdom: not available Genus/species: Streptomyces regensis
Experimental source: Production method: recombinant technology Host organism: Escherichia coli BL21(DE3)
Entity Sequences (FASTA):
entity_1: GPMLMNSPLRTTVLDLARTT
LGSADLTAHEPLADRCEHPA
LLDDLATTLTAVFAVEITGA
DLAAGATVADVAARMDDRRD
APRIPELRAGLAPRD
Data type | Count |
13C chemical shifts | 371 |
15N chemical shifts | 88 |
1H chemical shifts | 620 |
Entity Assembly ID | Entity Name | Entity ID |
---|---|---|
1 | unit_1 | 1 |
Entity 1, unit_1 95 residues - 9985.311 Da.
1 | GLY | PRO | MET | LEU | MET | ASN | SER | PRO | LEU | ARG | ||||
2 | THR | THR | VAL | LEU | ASP | LEU | ALA | ARG | THR | THR | ||||
3 | LEU | GLY | SER | ALA | ASP | LEU | THR | ALA | HIS | GLU | ||||
4 | PRO | LEU | ALA | ASP | ARG | CYS | GLU | HIS | PRO | ALA | ||||
5 | LEU | LEU | ASP | ASP | LEU | ALA | THR | THR | LEU | THR | ||||
6 | ALA | VAL | PHE | ALA | VAL | GLU | ILE | THR | GLY | ALA | ||||
7 | ASP | LEU | ALA | ALA | GLY | ALA | THR | VAL | ALA | ASP | ||||
8 | VAL | ALA | ALA | ARG | MET | ASP | ASP | ARG | ARG | ASP | ||||
9 | ALA | PRO | ARG | ILE | PRO | GLU | LEU | ARG | ALA | GLY | ||||
10 | LEU | ALA | PRO | ARG | ASP |
sample_1: Non-ribosomal protein TomBN91, [U-13C; U-15N], 500 ± 10 uM; sodium phosphate 50 ± 5 mM; sodium chloride 150 ± 15 mM; TCEP 1 ± 0.1 mM; sodium azide 0.02 ± 0.002 % w/v; D2O, [U-2H], 10 ± 0.5 % v/v
sample_2: sodium phosphate 50 ± 5 mM; sodium chloride 150 ± 15 mM; TCEP 1 ± 0.1 mM; sodium azide 0.02 ± 0.002 % w/v; D2O, [U-2H], 10 ± 0.5 v/v; TomBN91, [U-15N], 300 ± 10 uM
sample_3: sodium phosphate 50 ± 5 mM; sodium chloride 150 ± 15 mM; TCEP 1 ± 0.1 mM; sodium azide 0.02 ± 0.002 % w/v; D2O, [U-2H], 10 ± 0.5 % v/v; TomBN91, [U-13C; U-15N], 800 ± 10 uM
sample_conditions_1: ionic strength: 265 mM; pH: 7.0; pressure: 1 atm; temperature: 298 K
Name | Sample | Sample state | Sample conditions |
---|---|---|---|
2D 1H-15N HSQC | sample_2 | isotropic | sample_conditions_1 |
2D 1H-13C HSQC | sample_1 | isotropic | sample_conditions_1 |
3D HNCO | sample_1 | isotropic | sample_conditions_1 |
3D HNCA | sample_1 | isotropic | sample_conditions_1 |
3D HNCACB | sample_1 | isotropic | sample_conditions_1 |
3D HN(COCA)CB | sample_1 | isotropic | sample_conditions_1 |
3D HN(CO)CA | sample_1 | isotropic | sample_conditions_1 |
3D HCCH-TOCSY | sample_1 | isotropic | sample_conditions_1 |
3D TOCSY-HSQC | sample_1 | isotropic | sample_conditions_1 |
3D HBHA(CO)NH | sample_1 | isotropic | sample_conditions_1 |
3D 1H-15N NOESY | sample_2 | isotropic | sample_conditions_1 |
3D 1H-13C NOESY | sample_3 | isotropic | sample_conditions_1 |
TopSpin, Bruker Biospin - collection
NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing
CcpNmr Analysis, CCPN - data analysis, peak picking
CcpNmr Analysis v2.4, CCPN - chemical shift assignment
ARIA v2.3, Linge, O'Donoghue and Nilges - structure calculation
CNS v1.21, Brunger, Adams, Clore, Gros, Nilges and Read - refinement
Download HSQC peak lists in one of the following formats:
CSV: Backbone
or all simulated peaks
SPARKY: Backbone
or all simulated peaks