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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.
cad HKLIN1 ${mtz_ref} HKLIN2 trunc.mtz HKLOUT temp.mtz << EOF
labin FILE_NUMBER 1 E1 = FreeR_flag
cell ${unit_cell}
outlim spacegroup P212121
resolution overall ${max_res}
if ($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.


 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