Re: [ccp4bb] Water molecules after refinement

2014-11-19 Thread Bert Van-Den-Berg
This may be a useful paper to read, although it is a bit dated: Acta Cryst. (1999). D55, 479-483 How many water molecules can be detected by protein crystallography? In general, 3 A resolution is beyond where you can reliably add waters (I start adding them only at 2.7-2.8 A resolution or

Re: [ccp4bb] Water molecules after refinement

2014-11-19 Thread Tim Gruene
Dear Jeorge, as you add water molecules to a model, the R _and_ Rfree are bound to drop. It is important to do it the other way round: let coot add waters, then check the added waters in coot if they make chemically sense, then run refmac5. Don't trust automatic procedures more than your

Re: [ccp4bb] Water molecules after refinement

2014-11-18 Thread CHAVAS Leonard
Dear Jeorge are the water molecules without electron density properly coordinated? These could be ghosts... Additionally, did you solve the structure by molecular replacement? If so, in your search model, do you see these water molecules at the same / nearby location? Again, those could be