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Dear Huangwei, I have no experience using NMR models in molecular replacement (MR), but in case that your problem is a "tough" one, I would try to go beyond the models given by the NMR ensemble (whatever protocol you use). We had some astonishing success using normal mode perturbed model in MR, that I would like to "advertise" here: K. Suhre & Y.H. Sanejouand, On the potential of normal mode analysis for solving difficult molecular replacement problems. Acta Cryst. D vol.60, p796-799, 2004 (http://www.igs.cnrs-mrs.fr/elnemo/NMA_acta_cryst.pdf) In the particular case of NMR templates, you could use the flexibility within the ensemble to identify the normal modes that have the best chance to describe possible conformational changes in your protein. You could for example submit the "average" model and one "extreme" model to our web-server elNemo http://www.igs.cnrs-mrs.fr/elnemo/ and determine the projection of one model onto the other in terms of normal modes. Then I would screen the modes that show the highest overlap, and this over a large amplitude range (not only the range between the average to the extreme model). I hope this will give you some ideas, Kind regards, Karsten. On Thursday 08 June 2006 17:43, huangwei wrote: > Hi guys, > I have tried AmoRe using a NMR ensemble, thus get an solution in the form > of ensemble.I was informed that "a single macromolecular model derived from > an ensemble of NMR models by averaging atom positions and minimizing the > energy".Could you please tell me some software about this? Or any better > way to convert an ensemble model into a single model? Best regards! > > > huangwei > [EMAIL PROTECTED] > 2006-06-08
