BMRB Entry 52235
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR52235
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Title: DNP ssNMR data of E.coli DHFR
Deposition date: 2023-12-06 Original release date: 2024-01-06
Authors: Yi, Xu; McDermott, Ann
Citation: Yi, Xu. "Contribution of protein conformational heterogeneity to NMR lineshapes at cryogenic temperatures" Proc. Natl. Acad. Sci. U.S.A. ., .-..
Assembly members:
entity_1, polymer, 159 residues, Formula weight is not available
entity_TOP, non-polymer, 290.318 Da.
Natural source: Common Name: E. coli Taxonomy ID: 562 Superkingdom: Bacteria Kingdom: not available Genus/species: Escherichia coli
Experimental source: Production method: purified from the natural source
Entity Sequences (FASTA):
entity_1: MISLIAALAVDRVIGMENAM
PWNLPADLAWFKRNTLNKPV
IMGRHTWESIGRPLPGRKNI
ILSSQPGTDDRVTWVKSVDE
AIAACGDVPEIMVIGGGRVY
EQFLPKAQKLYLTHIDAEVE
GDTHFPDYEPDDWESVFSEF
HDADAQNSHSYCFEILERR
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | E.coli DHFR | 1 |
| 2 | Trimethoprim | 2 |
Entities:
Entity 1, E.coli DHFR 159 residues - Formula weight is not available
| 1 | MET | ILE | SER | LEU | ILE | ALA | ALA | LEU | ALA | VAL | ||||
| 2 | ASP | ARG | VAL | ILE | GLY | MET | GLU | ASN | ALA | MET | ||||
| 3 | PRO | TRP | ASN | LEU | PRO | ALA | ASP | LEU | ALA | TRP | ||||
| 4 | PHE | LYS | ARG | ASN | THR | LEU | ASN | LYS | PRO | VAL | ||||
| 5 | ILE | MET | GLY | ARG | HIS | THR | TRP | GLU | SER | ILE | ||||
| 6 | GLY | ARG | PRO | LEU | PRO | GLY | ARG | LYS | ASN | ILE | ||||
| 7 | ILE | LEU | SER | SER | GLN | PRO | GLY | THR | ASP | ASP | ||||
| 8 | ARG | VAL | THR | TRP | VAL | LYS | SER | VAL | ASP | GLU | ||||
| 9 | ALA | ILE | ALA | ALA | CYS | GLY | ASP | VAL | PRO | GLU | ||||
| 10 | ILE | MET | VAL | ILE | GLY | GLY | GLY | ARG | VAL | TYR | ||||
| 11 | GLU | GLN | PHE | LEU | PRO | LYS | ALA | GLN | LYS | LEU | ||||
| 12 | TYR | LEU | THR | HIS | ILE | ASP | ALA | GLU | VAL | GLU | ||||
| 13 | GLY | ASP | THR | HIS | PHE | PRO | ASP | TYR | GLU | PRO | ||||
| 14 | ASP | ASP | TRP | GLU | SER | VAL | PHE | SER | GLU | PHE | ||||
| 15 | HIS | ASP | ALA | ASP | ALA | GLN | ASN | SER | HIS | SER | ||||
| 16 | TYR | CYS | PHE | GLU | ILE | LEU | GLU | ARG | ARG |
Entity 2, Trimethoprim - C14 H18 N4 O3 - 290.318 Da.
| 1 | TOP |
Samples:
sample_1: E. coli DHFR, 13C, 15N-Ile, 5 mM; Trimethoprim 10 mM; D2O, [U-2H], 60%
sample_conditions_1: ionic strength: 0.22 M; pH: 7.5-8; pressure: 1 atm; temperature: 100-110 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| NCOCX | sample_1 | isotropic | sample_conditions_1 |
Software:
CcpNMR - data analysis
NMR spectrometers:
- Bruker AVANCE III 600 MHz