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Hi Nick, you may like to give our automated homology modelling and molecular replacement server a look - just to check out what it yields: http://www.igs.cnrs-mrs.fr/Caspr/ It will run AMoRe for molrep, but it uses in addition to your templates a series of perturbed homology models from MODELLER as input. Kind regards, Karsten. On Tuesday 14 February 2006 05:40, Noinaj wrote: > Hi, > > > I am working on a structure of an enzyme that I recently collected a 2.4 > angstrom native dataset. I have a search model that is 24% identity and > 40% similar, equally distributed throughout the entire molecule. > Fortunately, I have been able to find very nice rotation and translation > solutions via MOLREP (CNS), typically with top solutions being 3 or 4 times > over background. The spacegroup is C2 and I have 1 molecule in the > asymmetric unit. After rigid body refinement, I have been able to get the > Rwork and Rfree down to ~0.44 for each, but can't seem to refine any > further. If I do minimize or simulated annealing, my Rwork goes down > nicely, but the Rfree goes up, almost in equally opposite magnitude. I > have made maps using the current model, but the maps are still rough and > not as nice as I had hoped. > > With getting nice solutions for the rotation and translation functions, I > had hoped for better luck with refinement. Currently I am trying several > things to try to improve my model and running through several programs > also. So far, not much luck. I am working towards obtaining experimental > phases, but would really like to get the molrep to work out if possible. > > Any advice or direction for a young crystallographer? Thanks in advance. > > > > Cheers, > Nick
