BMRB Entry 16070
Chem Shift validation: AVS_anomalous, AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR16070
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Title: Apo Pin1 WW Domain PubMed: 11786999
Deposition date: 2008-12-18 Original release date: 2009-03-03
Authors: Kowalski, Jennifer; Liu, Kai; Kelly, Jeffery
Citation: Kowalski, Jennifer; Liu, Kai; Kelly, Jeffery. "NMR solution structure of the isolated Apo Pin1 WW domain: comparison to the x-ray crystal structures of Pin1" Biopolymers 63, 111-121 (2002).
Assembly members:
Pin1_WW, polymer, 36 residues, 4174.678 Da.
Natural source: Common Name: Human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo sapiens
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
Pin1_WW: GSKLPPGWEKRMSRSSGRVY
YFNHITNASQWERPSG
- assigned_chemical_shifts
Data type | Count |
1H chemical shifts | 200 |
Additional metadata:
Assembly:
Entity Assembly ID | Entity Name | Entity ID |
---|---|---|
1 | Pin1_WW | 1 |
Entities:
Entity 1, Pin1_WW 36 residues - 4174.678 Da.
1 | GLY | SER | LYS | LEU | PRO | PRO | GLY | TRP | GLU | LYS | ||||
2 | ARG | MET | SER | ARG | SER | SER | GLY | ARG | VAL | TYR | ||||
3 | TYR | PHE | ASN | HIS | ILE | THR | ASN | ALA | SER | GLN | ||||
4 | TRP | GLU | ARG | PRO | SER | GLY |
Samples:
sample_1: Pin1_WW 1.0-1.2 mM; potassium phosphate 50 mM; sodium azide 0.02 %v/v; DSS trace%; H2O 90%; D2O 10%
sample_2: Pin1_WW 1.0-1.2 mM; potassium phosphate 50 mM; sodium azide 0.02 %v/v; DSS trace%; D2O 100%
sample_conditions_1: pH: 6.2; pressure: 1 atm; temperature: 278 K
Experiments:
Name | Sample | Sample state | Sample conditions |
---|---|---|---|
2D DQF-COSY | sample_1 | isotropic | sample_conditions_1 |
2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
2D DQF-COSY | sample_2 | isotropic | sample_conditions_1 |
2D 1H-1H TOCSY | sample_2 | isotropic | sample_conditions_1 |
2D 1H-1H NOESY | sample_2 | isotropic | sample_conditions_1 |
Software:
PROSA, Guntert - processing
XEASY, Bartels et al. - chemical shift assignment, peak picking
GARANT, Bartels, Guntert, Billeter and Wuthrich - chemical shift assignment
AMBER vOPAL, Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm - refinement
DYANA, Guntert, Braun and Wuthrich - structure solution
NMR spectrometers:
- Bruker AMX 600 MHz
- Bruker DMX 750 MHz
- Bruker DRX 800 MHz