BMRB Entry 34785
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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/BMR34785
MolProbity Validation Chart
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NMR-STAR v3 text file.
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Title: SH3 domain solved by the exact solid-state method from the Bruker Dynamics Center using the combined correction method with PDB 2NUZ PubMed: 36757335
Deposition date: 2023-02-02 Original release date: 2023-03-01
Authors: Soeldner, B.
Citation: Soldner, B.; Grohe, K.; Neidig, P.; Auch, J.; Blach, S.; Klein, A.; Vasa, S.; Schafer, L.; Linser, R.. "Integrated Assessment of the Structure and Dynamics of Solid Proteins." J. Phys. Chem. Lett. 14, 1725-1731 (2023).
Assembly members:
entity_1, polymer, 62 residues, 7229.244 Da.
Natural source: Common Name: chicken Taxonomy ID: 9031 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Gallus gallus
Experimental source: Production method: recombinant technology Host organism: Escherichia coli BL21(DE3)
Entity Sequences (FASTA):
entity_1: MDETGKELVLALYDYQEKSP
REVTMKKGDILTLLNSTNKD
WWKVEVNDRQGFVPAAYVKK
LD
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 234 |
| 15N chemical shifts | 57 |
| 1H chemical shifts | 364 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | unit_1 | 1 |
Entities:
Entity 1, unit_1 62 residues - 7229.244 Da.
| 1 | MET | ASP | GLU | THR | GLY | LYS | GLU | LEU | VAL | LEU | ||||
| 2 | ALA | LEU | TYR | ASP | TYR | GLN | GLU | LYS | SER | PRO | ||||
| 3 | ARG | GLU | VAL | THR | MET | LYS | LYS | GLY | ASP | ILE | ||||
| 4 | LEU | THR | LEU | LEU | ASN | SER | THR | ASN | LYS | ASP | ||||
| 5 | TRP | TRP | LYS | VAL | GLU | VAL | ASN | ASP | ARG | GLN | ||||
| 6 | GLY | PHE | VAL | PRO | ALA | ALA | TYR | VAL | LYS | LYS | ||||
| 7 | LEU | ASP |
Samples:
sample_1: SH3 of chicken alpha-spectrin, [U-100% 13C; U-100% 15N], 1 na
sample_conditions_1: ionic strength: 0 M; pH: 7.0; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 3D S2B pulse sequence with MOCCA-mixing between carbons | sample_1 | isotropic | sample_conditions_1 |
| 5D S2B combined with a simultaneous 4D HCCH | sample_1 | isotropic | sample_conditions_1 |
| 15 time-shared 15N/13C-edited H-RFDR-h(N/C)H RFDR pulse sequence with 1H-1H homonuclear mixing times from 150 us to 1.9 ms | sample_1 | isotropic | sample_conditions_1 |
Software:
ARIA v2.3, Linge, O'Donoghue and Nilges - refinement, structure calculation
CcpNmr Analysis v2.5.2, Wim F. Vranken, etc. - chemical shift assignment, peak picking
NMR spectrometers:
- Bruker AVANCE NEO 800 MHz
- Bruker AVANCE NEO 700 MHz
Download HSQC peak lists in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts