BMRB Entry 30395
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR30395
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Title: Solution structure of a phosphate-loop protein PubMed: 30504143
Deposition date: 2018-01-09 Original release date: 2018-11-13
Authors: Yang, F.; Yang, W.; Lin, Y.; Romero Romero, M.; Tawfik, D.; Baker, D.; Varani, G.
Citation: Romero Romero, Maria Luisa; Yang, Fan; Lin, Yu-Ru; Toth-Petroczy, Agnes; Berezovsky, Igor; Goncearenco, Alexander; Yang, Wen; Wellner, Alon; Kumar-Deshmukh, Fanindra; Sharon, Michal; Baker, David; Varani, Gabriele; Tawfik, Dan. "Simple yet functional phosphate-loop proteins." Proc. Natl. Acad. Sci. U.S.A. 115, E11943-E11950 (2018).
Assembly members:
entity_1, polymer, 115 residues, 12501.373 Da.
Natural source: Common Name: not available Taxonomy ID: 32630 Superkingdom: not available Kingdom: not available Genus/species: not available not available
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
entity_1: MRVIVVIVGPSGAGKTTLDE
LARKAKEEVPDAEIRTVTTK
EDAKRVAEEAERRNADIVVI
VGPSGSGKSTLAKIVKKIIA
RAGAKTIEVTTEEELRKAVA
KARGSWSLEHHHHHH
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 460 |
| 15N chemical shifts | 113 |
| 1H chemical shifts | 701 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | entity_1 | 1 |
Entities:
Entity 1, entity_1 115 residues - 12501.373 Da.
| 1 | MET | ARG | VAL | ILE | VAL | VAL | ILE | VAL | GLY | PRO | ||||
| 2 | SER | GLY | ALA | GLY | LYS | THR | THR | LEU | ASP | GLU | ||||
| 3 | LEU | ALA | ARG | LYS | ALA | LYS | GLU | GLU | VAL | PRO | ||||
| 4 | ASP | ALA | GLU | ILE | ARG | THR | VAL | THR | THR | LYS | ||||
| 5 | GLU | ASP | ALA | LYS | ARG | VAL | ALA | GLU | GLU | ALA | ||||
| 6 | GLU | ARG | ARG | ASN | ALA | ASP | ILE | VAL | VAL | ILE | ||||
| 7 | VAL | GLY | PRO | SER | GLY | SER | GLY | LYS | SER | THR | ||||
| 8 | LEU | ALA | LYS | ILE | VAL | LYS | LYS | ILE | ILE | ALA | ||||
| 9 | ARG | ALA | GLY | ALA | LYS | THR | ILE | GLU | VAL | THR | ||||
| 10 | THR | GLU | GLU | GLU | LEU | ARG | LYS | ALA | VAL | ALA | ||||
| 11 | LYS | ALA | ARG | GLY | SER | TRP | SER | LEU | GLU | HIS | ||||
| 12 | HIS | HIS | HIS | HIS | HIS |
Samples:
sample_1: protein, [U-13C; U-15N], 2 mM; sodium phosphate 10 mM; sodium chloride 50 mM
sample_2: protein, [U-15N], 1 mM; sodium phosphate 10 mM; sodium chloride 50 mM
sample_3: protein, [U-13C; U-15N], 2 mM; sodium phosphate 10 mM; sodium chloride 50 mM
sample_conditions_1: ionic strength: 50 mM; pH: 6.0; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | sample_2 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_3 | isotropic | sample_conditions_1 |
| 3D HNCACB | sample_1 | isotropic | sample_conditions_1 |
| 3D CBCA(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCA | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCO | sample_1 | isotropic | sample_conditions_1 |
| 3D HBHA(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D HCCH-TOCSY | sample_3 | isotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | sample_2 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY | sample_1 | isotropic | sample_conditions_1 |
Software:
CcpNMR, CCPN - chemical shift assignment
TOPSPIN, Bruker Biospin - collection
NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing
CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation
AMBER, Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman - refinement
TALOS, Cornilescu, Delaglio and Bax - geometry optimization
NMR spectrometers:
- Bruker Avance 600 MHz
- Bruker Avance 800 MHz
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts