BMRB Entry 34518
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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/BMR34518
MolProbity Validation Chart
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NMR-STAR v3 text file.
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Title: De-novo Maquette 2 protein with buried ion-pair PubMed: 33767131
Deposition date: 2020-05-19 Original release date: 2021-04-05
Authors: Baumgart, M.; Roepke, M.; Muehlbauer, M.; Asami, S.; Mader, S.; Fredriksson, K.; Groll, M.; Gamiz-Hernandez, A.; Kaila, V.
Citation: Baumgart, M.; Roepke, M.; Muehlbauer, M.; Asami, S.; Mader, S.; Fredriksson, K.; Groll, M.; Gamiz-Hernandez, A.; Kaila, V.. "Design of Buried Charged Networks in Artificial Proteins" Nat. Commun. 12, 1895-1895 (2021).
Assembly members:
entity_1, polymer, 109 residues, 12929.207 Da.
Natural source: Common Name: not available Taxonomy ID: 32630 Superkingdom: not available Kingdom: not available Genus/species: synthetic construct
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
entity_1: SEFEKLRQTGDELVQAEQRL
REIFDKGDDDSLEQVLEEIE
ELIQKHRQLFDNRQEAADTE
AAKQGDQWVQLKQRFREAID
KGDKDSLEQLLEELEQALQK
IRELAEKKN
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 494 |
| 15N chemical shifts | 126 |
| 1H chemical shifts | 818 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | unit_1 | 1 |
Entities:
Entity 1, unit_1 109 residues - 12929.207 Da.
| 1 | SER | GLU | PHE | GLU | LYS | LEU | ARG | GLN | THR | GLY | ||||
| 2 | ASP | GLU | LEU | VAL | GLN | ALA | GLU | GLN | ARG | LEU | ||||
| 3 | ARG | GLU | ILE | PHE | ASP | LYS | GLY | ASP | ASP | ASP | ||||
| 4 | SER | LEU | GLU | GLN | VAL | LEU | GLU | GLU | ILE | GLU | ||||
| 5 | GLU | LEU | ILE | GLN | LYS | HIS | ARG | GLN | LEU | PHE | ||||
| 6 | ASP | ASN | ARG | GLN | GLU | ALA | ALA | ASP | THR | GLU | ||||
| 7 | ALA | ALA | LYS | GLN | GLY | ASP | GLN | TRP | VAL | GLN | ||||
| 8 | LEU | LYS | GLN | ARG | PHE | ARG | GLU | ALA | ILE | ASP | ||||
| 9 | LYS | GLY | ASP | LYS | ASP | SER | LEU | GLU | GLN | LEU | ||||
| 10 | LEU | GLU | GLU | LEU | GLU | GLN | ALA | LEU | GLN | LYS | ||||
| 11 | ILE | ARG | GLU | LEU | ALA | GLU | LYS | LYS | ASN |
Samples:
sample_1: Maquette 2-1ip, [U-13C; U-15N], 800 uM
sample_conditions_1: ionic strength: 100 mM; pH: 7.5; pressure: 1 atm; temperature: 293 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 3D 1H-15N NOESY | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY aliphatic | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY aromatic | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCA | sample_1 | isotropic | sample_conditions_1 |
| 3D HN(CO)CA | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCO | sample_1 | isotropic | sample_conditions_1 |
| 3D HN(CA)CO | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCACB | sample_1 | isotropic | sample_conditions_1 |
| 3D CBCA(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D HBHA(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D H(CCO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D CC(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D HCCH-TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 3D HCCH-TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 2D (HB)CB(CGCD)HD | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_1 | isotropic | sample_conditions_1 |
Software:
CYANA v3.98.13, Guntert, Mumenthaler and Wuthrich - structure calculation
OPALp v1.4, Koradi, Billeter and Guntert - refinement
TopSpin v3.5pl7, Bruker Biospin - processing
Sparky, Goddard - chemical shift assignment, peak picking
CARA, Keller and Wuthrich - peak picking
NMR spectrometers:
- Bruker AVANCE III 600 MHz
- Bruker AVANCE III 950 MHz
Download HSQC peak lists in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts