Re: [ccp4bb] Refmac5 and Coot for refining cryo-EM structures

2017-02-01 Thread Gerard DVD Kleywegt
The main issue is that carboxyls seem to be invisible and Coot tries to fit them as though the map had them there Well, if the atoms are part of the model, then Coot will try to fit them to the "data." I routinely chop off GLU and ASP side-chain when modelling into cryo-EM maps (that's what th

Re: [ccp4bb] Refmac5 and Coot for refining cryo-EM structures

2017-02-01 Thread Paul Emsley
On 01/02/2017 17:11, Trevor Sewell wrote: I have a 3.4 A (enzyme – protein only) map that I have fitted manually using Coot and automatically with Rapper. It all looks very nice – I can fit all but 13 of the 330 residues. I have the following questions: Is there a way of having Coot know tha

Re: [ccp4bb] Refmac5 and Coot for refining cryo-EM structures

2017-02-01 Thread Fislage, Marcus
Dear Trevor, I do not know if you are aware of it but there is a different version of refmac which is just made for Cryo-EM refinements. (http://www2.mrc-lmb.cam.ac.uk/groups/murshudov/content/software.html) In there, Refmac reports an average FSC value which is way more useful than the R-facto