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On Feb 9, 2006, at 7:37 AM, Nat Echols wrote:
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After refining a structure at intermediate resolution with REFMAC
(isotropic Bs and no H for now), I'm switching to SHELXL. I've run
into some weirdness with my reflection files:
1) I'd like to preserve my Rfree set from REFMAC. Is there any way
to do this while still using the converted Scalepack reflection
file? The indexing appears to be much different, especially if I
use unmerged intensities like the SHELX people suggest. (I can
just use the converted MTZ file, but apparently this is an inferior
option.)
You can do this in XPREP. After importing your SCALEPACK reflection
file into XPREP, use the "I" option ([I] INCLUDE Rfree flags from
another file) and take the RFree flags from a file with F's that you
have converted from MTZ (CNS or SHELX files with the correct Rfree
set). Then save the resulting reflection file in SHELX HKLF4 format
for use in refinement.
Best regards,
Martin
