Re: [ccp4bb] Refinement of partly occupied water molecules

2013-07-12 Thread Nat Echols
On Fri, Jul 12, 2013 at 1:08 AM, Stefan Krimmer < krim...@staff.uni-marburg.de> wrote: > in some of my macromolecular crystal structures with resolutions between > 1.1 - 1.4 Å, several round positive Fo-Fc electron density blobs are > detectable which show after assignment of a water molecule to t

Re: [ccp4bb] Refinement of partly occupied water molecules

2013-07-12 Thread Eleanor Dodson
You are desribing the reason many people limit their refinement to lower resolution! I think it is probably universally true that there are multiple conformations for sidechain/water networks at the surface, which we just dont model properly. If you are going to tackle the fine details you need to

[ccp4bb] Refinement of partly occupied water molecules

2013-07-12 Thread Stefan Krimmer
Dear all, I have a question concerning the refinement of partly occupied water molecules: in some of my macromolecular crystal structures with resolutions between 1.1 - 1.4 Å, several round positive Fo-Fc electron density blobs are detectable which show after assignment of a water molecul