Thank you very much James ! -kiran
________________________________ From: James Holton <[email protected]> To: [email protected] Sent: Wednesday, September 26, 2012 9:58 PM Subject: Re: [ccp4bb] Refmac- solvent mask Yes, it's called a "partial structure". You input the mask as structure factors and call them "FPART" in the refmac LABIN input. http://www.ysbl.york.ac.uk/refmac/docs/keywords/xray-principal.html#labin_fparti_phiparti Then enable refining the scale and B factor of the partial structure: http://www.ysbl.york.ac.uk/refmac/docs/keywords/xray-general.html#scpa pay attention to the scale and B assigned to the partial structure in the refmac log. If it blows up (or down) then something is wrong. Also, don't forget to turn off the built-in solvent with "SOLVENT NO" when you do this. http://www.ysbl.york.ac.uk/refmac/docs/keywords/xray-principal.html#solv You can actually add multiple partial structures and scale them independently, but in my hands things start to get crazy if you have more than 2. -James Holton MAD Scientist On Wed, Sep 26, 2012 at 11:45 AM, Kiran Kulkarni <[email protected]> wrote: > Dear CCP4 users, > > Is it possible to specify a solvent mask to the refmac ? > > Many thanks in advance for your time and help. > > Regards, > -Kiran
