Hi Ethan, >I have been wanting a way to instruct refmac to accept a user-defined >f' term since about forever.
According to Garib's latest release notes, a command was added to refmac 5.3.0015 and later to allow f' to be specified. I have not tried it myself yet.. see http://www.ysbl.york.ac.uk/~garib/refmac/data/refmac_news.html "Anomolous form factors anom formfactor [Name] [f'] [f''] It will modify form factor of the given atom and use f' part only" Regards, -Mitch -----Original Message----- From: CCP4 bulletin board [mailto:[EMAIL PROTECTED] On Behalf Of Ethan Merritt Sent: Friday, August 10, 2007 9:20 AM To: CCP4BB@JISCMAIL.AC.UK Subject: Re: [ccp4bb] SAD: Refine against anomalous data On Friday 10 August 2007 04:53, Clemens Vonrhein wrote: > It should be trivial to put this into REFMAC too > (Garib!): just add cards like > > FPRIme <atom-type> <f'-value> > > so that a user can do > > FPRIme Se -4.5 > > REFMAC then corrects C by the difference f'(CuKa)-(-4.5) (after > reading the f'(CuKa) from atomsf.lib). > > And suddenly all those partially substituted Se-MET are becoming 100% > substituted again ... a kind of 'in-silico expression system'. I heartily endorse this suggestion. I have been wanting a way to instruct refmac to accept a user-defined f' term since about forever. Failing that, it would be nice if the ccp4i interface to refmac had a slot for specifying an alternative ATOMSF file. As it is one has to edit the command script by hand in order to change ATOMSF. A follow-on request is that the entire scattering factor table, including such user-specified values, be dumped in the output cif and pdb files. -- Ethan A Merritt Courier Deliveries: 1959 NE Pacific Dept of Biochemistry Health Sciences Building University of Washington - Seattle WA 98195-7742
