solvent masking

[rjgildea]

Hi all
looks quite easy to generate the solvent mask, but how do I modify the hkl file and obtain a new one for subsequent refinements? That is a little unclear to me
Cheers,
Jacob

If you refine with shelxl a modified hkl file is automagically generated and passed to the refinement program when you click 'refine'. If you refine with olex2.refine then the solvent contribution is added to Fcalc internally to the refinement.

[Marc]

Hi all,

don't like to start a new thread, so here's a somewhat unrelated question: is it good (well.. better) practice to recompute the mask a few times, or to compute the mask once and use that for the remainder of the structure refinement?

Marc

[johnewarren]

I think the mask evolves with the model so if the model changes wouldn't it make sense to regenerate the mask?

[rjgildea]

Ideally the mask should converge after a few cycles of mask calculation followed by refinement of the ordered part of the structure. Each time the mask is calculated it is calculated using the latest coordinates for the ordered part and the original, unaltered, data. Therefore I would say (in my opinion) that it is best to recalculate the mask before each iteration of refinement until it (and the refinement) converges.