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Re: how to choose same test set for related data sets
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> My question is: how do we go about ensuring that the same reflections
> are chosen for the test set in all cases? We are processing the data
> with Mosflm/Scala, and doing refinement with X-PLOR, so a strategy that
> works either with mtz files or X-PLOR cv files would be fine.
>
> Thanks in advance.
> Susan
cad will transfer free-R flags from one reflection set to another. e.g.
#-------------------------------------------------------------------------
TRANSFER_Free_R_flag:
#
cad HKLIN1 ${mtz_ref} HKLIN2 trunc.mtz HKLOUT temp.mtz << EOF
labin FILE_NUMBER 1 E1 = FreeR_flag
labin FILE_NUMBER 2 ALL
cell ${unit_cell}
outlim spacegroup P212121
resolution overall ${max_res}
end
EOF
if ($status) exit 1
#
#------------------------------------------------------------------
One suggestion, made earlier on this bulletin board is to create a dummy
data set to really high resolution, assign free_R flags, and then use that
as a reference for all subsequent data. This way you don't have to worry
about what to do if you collect a higher resolution data set than your
chosen reference set.
Cheers,
Jay
--
Jay Pandit
Pfizer Central Research Phone: (1) 860 441 3738
Eastern Point Road Fax : (1) 860 441 4734
Groton CT 06340 email: pandit@pfizer.com