Re: [ccp4bb] Remember the turkey?

2020-01-01 Thread Frank Von Delft
Those authors raise a fair point though, don't they:  if nothing else, "suppremacy" is an utterly daft word to use in any scientific context, since it brings nothing technical to the table. Before geek triumphalism became the rage (or maybe before the need for grant-gaining hyperbole?), we

Re: [ccp4bb] AW: [EXTERNAL] [ccp4bb] Potential weak binding ligand in the active site

2020-01-01 Thread Edward A. Berry
Happy New Years to all! delete the ligand you fitted and any water molecules near the ligand and run a few rounds of refinement to get an unbiased omit map. The cavity may be filled with bulk solvent by the refinement program, which can reduce the difference signal from whatever is there.

[ccp4bb] AW: [EXTERNAL] [ccp4bb] Potential weak binding ligand in the active site

2020-01-01 Thread Schreuder, Herman /DE
Hi Katrin, First, I think you meant that the green density disappears after contouring at 6 Sigma and not 6 A? That you ligand is only partly visible due to disorder and has partial occupancy happens often and is no reason for concern. Of course, you could try soaking with a 10-fold higher