[phenixbb] how to extend R-free set
nechols at lbl.gov
Mon Jun 21 12:07:03 PDT 2010
On Mon, Jun 21, 2010 at 11:53 AM, Robert Immormino <immormino at gmail.com>wrote:
> Is this difference actually too big to be using the same R-free set?
> If the difference is not too big, how do I get the reflection file
> editor past this error?
Sorry, this has been an item on my to-do list for a while. The next
installer will have options to disable the unit cell (or space group) check
(in the "Change symmetry" dialog). I need to test the new code on something
real, so if you're willing to send me (not the list!) the files, I can give
you the combined reflections.
There probably are situations where these unit cells are different enough to
cause problems (MIR, or switching to new data partway through refinement),
but I would definitely want to keep using the same R-free set in this case.
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