Re: [ccp4bb] shelxl, refinement of occupany

2007-03-22 Thread George M. Sheldrick
Refining a common occupancy (using one free variable) for a loop that is in poor density is well worth trying. The loop may well have multiple conformations and this may make it easier to find a second conformation in the difference map. I also recommend refining the occupancies of any

[ccp4bb] shelxl, refinement of occupany

2007-03-21 Thread U Sam
I am looking for some advice. (1) In shelex what should I mention to refine occupancy. I have two molecule in asym unit. In A molecule residues 89-92 is present, but in B these residues are missing. So I believe in B these residues should not be with zero occupancy, although I donot find any