While what Ed is suggesting has worked for me too and, and as far as know, is probably the only way to get mixed iso/aniso B-refinement to do what one intends to do, perhaps Garib et al. can introduce a more elegant way of specifying in the GUI which residues range should be refined with iso/aniso B's ?
Cheers, Boaz ----- Original Message ----- From: Ed Pozharski <[email protected]> Date: Thursday, July 15, 2010 20:16 Subject: Re: [ccp4bb] anisotropic/isotropic To: [email protected] > But of course. This is what mixed refinement is for - the > easiest was > to get it to work is probably somehow generating anisou records > for all > the atoms and then doing something like "egrep -v 'ANISOU|HOH'" > on the > pdb file. Mixed refinement will then refine only the atoms with > pre-existing anisou records (e.g. non-waters) anisotropically. > > On Thu, 2010-07-15 at 10:06 -0700, xaravich ivan wrote: > > Dear CCP4bb, > > > > Can I refine anisotropic ADPs for macromolecule only, while > isotropic> ADPs for water, simultaneously in ccp4? I have a > 1.1.5 Angs data and > > when I refine anisotropically the rfactor/rfree difference is > 6. Is it > > true that if I could refine the macromolecule anisotropically > and the > > waters isotropically it would result in better R values? > > > > Ivan > > -- > "I'd jump in myself, if I weren't so good at whistling." > Julian, King of Lemurs > Boaz Shaanan, Ph.D. Dept. of Life Sciences Ben-Gurion University of the Negev Beer-Sheva 84105 Israel Phone: 972-8-647-2220 ; Fax: 646-1710 Skype: boaz.shaanan
