Mass: 4462.899 Da / Num. of mol.: 1 / Fragment: WW DOMAIN (RESIDUES 6-44) / Source method: obtained synthetically Details: The Pin1 WW domain was obtained by peptide synthesis using the Boc-benzyl strategy and the HBTU in situ activation protocol on a Applied Biosystems 430A peptide synthesizer. The protein is ...Details: The Pin1 WW domain was obtained by peptide synthesis using the Boc-benzyl strategy and the HBTU in situ activation protocol on a Applied Biosystems 430A peptide synthesizer. The protein is naturally found in Homo sapiens (Human). References: UniProt: Q13526, peptidylprolyl isomerase
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Experimental details
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Experiment
Experiment
Method: SOLUTION NMR
NMR experiment
Type: 2D NOESY
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Sample preparation
Details
Contents: 1mM sample of WW domain in a buffer of 50 mM deutered Tris-HCl, pH 6.4, 100 mM NaCl Solvent system: 90% H2O/10% D2O
Sample conditions
Ionic strength: 100 mM NaCl / pH: 6.4 / Pressure: ambient / Temperature: 285 K
Crystal grow
*PLUS
Method: other / Details: NMR
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NMR measurement
NMR spectrometer
Type: Bruker DMX / Manufacturer: Bruker / Model: DMX / Field strength: 600 MHz
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Processing
NMR software
Name
Version
Developer
Classification
X-PLOR
3.851
Brunger, A.T.
structuresolution
Discover
2.98
MolecularSimulationInc.
refinement
Refinement
Method: distance geometry simulated annealing / Software ordinal: 1 Details: hybrid of distance geometry / simulated annealing protocol Minimization procedure using CVFF as force field
NMR representative
Selection criteria: closest to the average
NMR ensemble
Conformer selection criteria: structures with favorable non-bond energy Conformers calculated total number: 18 / Conformers submitted total number: 10
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