Hello Mark-- > > A student here is looking to generate a structural model for the > binding of a flexible disordered protein tail segment (expressed as > an 80-some residue peptide, 15N-labeled) to a structured > "receptor". He's measured PREs from four spin label sites on the > receptor to the 15N labelled sequence, and I was thinking to suggest > that he use your ensemble PRE approach (J. AM. CHEM. SOC. 2004, 126, > 5879-5896), fixing at least the backbone of the receptor > (dyn.group()). Would you have a script from that study, or something > along those lines that we could work from?
A somewhat updated script from that work is found here (in the Xplor-NIH distribution): eginput/pre/refine/newRefine.py In that work the PRE tag is treated an ensemble, but not the DNA or protein, so something more sophisticated will likely be necessary in your case. You will likely need to add EnsembleSimulation features to the script in order to fit data from multiple conformers of the disorder component. > (for some > reason I'm having trouble accessing the mailing list archive to look > for related messages there - "404" errors). > If you could please send a URL which gives a 404 error, I'd appreciate it. thanks-- Charles _______________________________________________ Xplor-nih mailing list [email protected] https://dcb.cit.nih.gov/mailman/listinfo/xplor-nih
