BMRB Entry 52384
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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/BMR52384
MolProbity Validation Chart
NMR-STAR file interactive viewer.
NMR-STAR v3 text file.
XML gzip file.
RDF gzip file.
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Title: Chemical shift assignments of a de novo designed 12 stranded transmembrane beta barrel PubMed: 39024453
Deposition date: 2024-04-02 Original release date: 2024-07-22
Authors: Muntener, Thomas; Hiller, Sebastian
Citation: Berhanu, Samuel; Majumder, Sagardip; Muntener, Thomas; Whitehouse, James; Berner, Carolin; Bera, Asim; Kang, Alex; Liang, Binyong; Khan, G Nasir; Sankaran, Banumathi; Tamm, Lukas; Brockwell, David; Hiller, Sebastian; Radford, Sheena; Baker, David; Vorobieva, Anastassia. "Sculpting conducting nanopore size and shape through de novo protein design" Science 385, 282-288 (2024).
Assembly members:
entity_1, polymer, 179 residues, Formula weight is not available
Natural source: Common Name: E. coli Taxonomy ID: 562 Superkingdom: Bacteria Kingdom: not available Genus/species: Escherichia coli
Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pET29b
Entity Sequences (FASTA):
entity_1: QDKPGSAKAGGWTTYNTDNT
FKGGSYAKYVLSPNLALKGE
YEWNNSSLNSFKAGAEYVAT
PYLKTEVMTEYNTDNTFRVT
VVTEGRYPVDPNLELFPGGW
YTWNNSSLNKGAPYTRAEYK
LTPDLKLLSQVVYNTDNTFK
FDTGLEYKLSPNLKVKFEYG
WNNSSLNEFTVQFEYDLSS
- assigned_chemical_shifts
Data type | Count |
13C chemical shifts | 194 |
15N chemical shifts | 103 |
1H chemical shifts | 181 |
Additional metadata:
Assembly:
Entity Assembly ID | Entity Name | Entity ID |
---|---|---|
1 | TMB112 | 1 |
Entities:
Entity 1, TMB112 179 residues - Formula weight is not available
1 | GLN | ASP | LYS | PRO | GLY | SER | ALA | LYS | ALA | GLY | ||||
2 | GLY | TRP | THR | THR | TYR | ASN | THR | ASP | ASN | THR | ||||
3 | PHE | LYS | GLY | GLY | SER | TYR | ALA | LYS | TYR | VAL | ||||
4 | LEU | SER | PRO | ASN | LEU | ALA | LEU | LYS | GLY | GLU | ||||
5 | TYR | GLU | TRP | ASN | ASN | SER | SER | LEU | ASN | SER | ||||
6 | PHE | LYS | ALA | GLY | ALA | GLU | TYR | VAL | ALA | THR | ||||
7 | PRO | TYR | LEU | LYS | THR | GLU | VAL | MET | THR | GLU | ||||
8 | TYR | ASN | THR | ASP | ASN | THR | PHE | ARG | VAL | THR | ||||
9 | VAL | VAL | THR | GLU | GLY | ARG | TYR | PRO | VAL | ASP | ||||
10 | PRO | ASN | LEU | GLU | LEU | PHE | PRO | GLY | GLY | TRP | ||||
11 | TYR | THR | TRP | ASN | ASN | SER | SER | LEU | ASN | LYS | ||||
12 | GLY | ALA | PRO | TYR | THR | ARG | ALA | GLU | TYR | LYS | ||||
13 | LEU | THR | PRO | ASP | LEU | LYS | LEU | LEU | SER | GLN | ||||
14 | VAL | VAL | TYR | ASN | THR | ASP | ASN | THR | PHE | LYS | ||||
15 | PHE | ASP | THR | GLY | LEU | GLU | TYR | LYS | LEU | SER | ||||
16 | PRO | ASN | LEU | LYS | VAL | LYS | PHE | GLU | TYR | GLY | ||||
17 | TRP | ASN | ASN | SER | SER | LEU | ASN | GLU | PHE | THR | ||||
18 | VAL | GLN | PHE | GLU | TYR | ASP | LEU | SER | SER |
Samples:
sample_1: TMB12, [U-13C; U-15N; U-2H], 600 uM; D2O 7.5%; sodium phosphate 20 mM; EDTA 1 mM; LDAO 15 mM
sample_2: TMB12, [U-15N; U-2H; 99% 1HD-Ile,Leu; 99% 1HG-Val; 99% Ala; 99% Met], 600 uM; D2O 7.5%; sodium phosphate 20 mM; EDTA 1 mM; LDAO, [U-2H], 15 mM
sample_conditions_1: ionic strength: 20 mM; pH: 6.8; pressure: 1 atm; temperature: 298 K
Experiments:
Name | Sample | Sample state | Sample conditions |
---|---|---|---|
3D HNCACB | sample_1 | isotropic | sample_conditions_1 |
3D HNCA | sample_1 | isotropic | sample_conditions_1 |
2D 1H-15N TROSY | sample_1 | isotropic | sample_conditions_1 |
2D 1H-13C HSQC aliphatic | sample_2 | isotropic | sample_conditions_1 |
3D 1H-15N NOESY | sample_1 | isotropic | sample_conditions_1 |
3D 1H-13C NOESY aliphatic | sample_2 | isotropic | sample_conditions_1 |
Software:
CcpNMR v3.2.1 - chemical shift assignment
TOPSPIN v3.6.2 - collection
NMRPipe - processing
NMR spectrometers:
- Bruker AVANCE NEO 800 MHz
- Bruker AVANCE III 700 MHz
Download HSQC peak lists in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts