BMRB Entry 16643
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR16643
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Title: RDC refined high resolution structure of the third SH3 domain of CD2AP PubMed: 21519904
Deposition date: 2009-12-21 Original release date: 2011-05-04
Authors: Ortega Roldan, Jose-Luis; Azuaga, Ana; van Nuland, Nico; Blackledge, Martin
Citation: Roldan, Jose L Ortega; Blackledge, Martin; van Nuland, Nico; Azuaga, Ana. "Solution structure, dynamics and thermodynamics of the three SH3 domains of CD2AP." J. Biomol. NMR 50, 103-117 (2011).
Assembly members:
SH3-C, polymer, 64 residues, 7148.993 Da.
Natural source: Common Name: Mouse Taxonomy ID: 10090 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Mus musculus
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
SH3-C: GAMGAKEYCRTLFPYTGTNE
DELTFREGEIIHLISKETGE
AGWWKGELNGKEGVFPDNFA
VQIS
- assigned_chemical_shifts
- RDCs
| Data type | Count |
| 13C chemical shifts | 118 |
| 15N chemical shifts | 61 |
| 1H chemical shifts | 224 |
| residual dipolar couplings | 230 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | CD2AP SH3-C monomer | 1 |
Entities:
Entity 1, CD2AP SH3-C monomer 64 residues - 7148.993 Da.
| 1 | GLY | ALA | MET | GLY | ALA | LYS | GLU | TYR | CYS | ARG | ||||
| 2 | THR | LEU | PHE | PRO | TYR | THR | GLY | THR | ASN | GLU | ||||
| 3 | ASP | GLU | LEU | THR | PHE | ARG | GLU | GLY | GLU | ILE | ||||
| 4 | ILE | HIS | LEU | ILE | SER | LYS | GLU | THR | GLY | GLU | ||||
| 5 | ALA | GLY | TRP | TRP | LYS | GLY | GLU | LEU | ASN | GLY | ||||
| 6 | LYS | GLU | GLY | VAL | PHE | PRO | ASP | ASN | PHE | ALA | ||||
| 7 | VAL | GLN | ILE | SER |
Samples:
sample_1: SH3-C, [U-98% 13C; U-98% 15N], 1 mM
sample_2: SH3-C, [U-98% 13C; U-98% 15N], 0.6-0.8 mM; PEME:hexanol mixture 5%; NaPi 50 mM; DTT 1 mM
sample_conditions_1: ionic strength: 0 mM; pH: 6.0; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 3D CBCA(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCACB | 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 HNCO JNH | sample_2 | anisotropic | sample_conditions_1 |
| 3D HNCO JHNC | sample_2 | anisotropic | sample_conditions_1 |
| 3D HNCO JCC | sample_2 | anisotropic | sample_conditions_1 |
| 3D HN(CO)CA JCaHa | sample_2 | anisotropic | sample_conditions_1 |
Software:
CNS vSCULPTOR-CNS 1.2, Brunger, Adams, Clore, Gros, Nilges and Read, Hus, Marion and Blackledge - refinement
NMR spectrometers:
- Varian Uniform NMR System 600 MHz
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts