BMRB Entry 16641
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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/BMR16641
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Title: RDC refined solution structure of the first 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
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-A, polymer, 61 residues, 6755.5 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-A: VDYIVEYDYDAVHDDELTIR
VGEIIRNVKKLQEEGWLEGE
LNGRRGMFPDNFVKEIKRET
E
- assigned_chemical_shifts
- RDCs
| Data type | Count |
| 13C chemical shifts | 114 |
| 15N chemical shifts | 60 |
| 1H chemical shifts | 120 |
| residual dipolar couplings | 58 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | CD2AP SH3-A monomer | 1 |
Entities:
Entity 1, CD2AP SH3-A monomer 61 residues - 6755.5 Da.
| 1 | VAL | ASP | TYR | ILE | VAL | GLU | TYR | ASP | TYR | ASP | ||||
| 2 | ALA | VAL | HIS | ASP | ASP | GLU | LEU | THR | ILE | ARG | ||||
| 3 | VAL | GLY | GLU | ILE | ILE | ARG | ASN | VAL | LYS | LYS | ||||
| 4 | LEU | GLN | GLU | GLU | GLY | TRP | LEU | GLU | GLY | GLU | ||||
| 5 | LEU | ASN | GLY | ARG | ARG | GLY | MET | PHE | PRO | ASP | ||||
| 6 | ASN | PHE | VAL | LYS | GLU | ILE | LYS | ARG | GLU | THR | ||||
| 7 | GLU |
Samples:
sample_1: SH3-A, [U-98% 13C; U-98% 15N], 1 mM
sample_2: SH3-A, [U-98% 15N], 1 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 HBHA(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-15N HSQC IPAP | sample_2 | anisotropic | sample_conditions_1 |
| 3D HNCO | sample_1 | isotropic | sample_conditions_1 |
Software:
SCULPTOR 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