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Dear Dirk, On Wed, Aug 23, 2006 at 10:14:55AM +0200, Dirk Kostrewa wrote: > I can only second your statement. For (almost) atomic resolution > structures, there are enough observed data to allow refinement without > any ideal geometry parameters or with only little weights on them, > resulting in RMSDs comparable to well refined small organic molecules > (i.e. RMSD bonds ~ 0.02 A). Where do you get this "RMSD bonds ~ 0.02 A" for well refined small organic molecules from? Is there a paper about it? I would be very interested to get hold of this, i.e. where someone also did a restrained refinement against some ideal values and then calculated the RMSD of the refined bond lengths against these ideal values. The only value I know is the sigma value of the Engh&Huber distribution(s), which is something completely different to the RMSD we're interested in (as far as I understand). Cheers Clemens -- *************************************************************** * Clemens Vonrhein, Ph.D. vonrhein AT GlobalPhasing DOT com * * Global Phasing Ltd. * Sheraton House, Castle Park * Cambridge CB3 0AX, UK *-------------------------------------------------------------- * BUSTER Development Group (http://www.globalphasing.com) ***************************************************************
