BMRB Entry 31145
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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/BMR31145
MolProbity Validation Chart
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NMR-STAR v3 text file.
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Citation: Choi, B.; Acuna, A.; Link, A.. "Alternative cross-linking in the graspetide fuscimiditide enables macrocyclic rearrangement" .
Assembly members:
entity_1, polymer, 22 residues, 2416.687 Da.
Natural source: Common Name: Thermobifida fusca YX Taxonomy ID: 269800 Superkingdom: Bacteria Kingdom: not available Genus/species: Thermobifida fusca
Experimental source: Production method: recombinant technology Host organism: Escherichia coli BL21(DE3)
Entity Sequences (FASTA):
entity_1: CGCMRVTYPDGQKPGQSDVE
KD
- assigned_chemical_shifts
| Data type | Count |
| 1H chemical shifts | 130 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | unit_1 | 1 |
Entities:
Entity 1, unit_1 22 residues - 2416.687 Da.
| 1 | CYS | GLY | CYS | MET | ARG | VAL | THR | TYR | PRO | ASP | ||||
| 2 | GLY | GLN | LYS | PRO | GLY | GLN | SER | ASP | VAL | GLU | ||||
| 3 | LYS | ASP |
Samples:
sample_1: pre-fuscimiditide A1C/T3C 8.4 mM
sample_conditions_1: ionic strength: 0 M; pH: 7; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
Software:
MestreLab (Mnova / MestReNova / MestReC), Mestrelab Research - chemical shift assignment, peak picking, processing
CYANA v2.1, Guntert, Mumenthaler and Wuthrich - refinement, structure calculation
NMR spectrometers:
- Bruker AVANCE III 800 MHz