Dear Jordi,
For this purpose, I would use AIMLESS (you can specify a list of
unmerged data sets) or xia2.multiplex. Output log files should indicate
which data sets or images to discard - then the merging can be re-run
without them.
Best regards,
Martin
On 21/06/2024 16:15, Jordi Benach wrote:
Dear Everyone,
Suppose you have three or more datasets and would like to choose the
best combination to merge and produce a higher quality dataset. I have
been using BLEND with mixed results. Additionally, BLEND doesn’t seem
to accept datasets with several runs (i.e., a dataset where several of
its frames have been removed, see next line).
BLEND: “crystal_flag = 2: crystal is rejected because data file is
made up of multiple runs”
Apart from BLEND, what tools or methods do people use to achieve this?
Using CAD, SCALEIT, and/or POINTLESS should be helpful, but I haven’t
found a program that uses /them/ to suggest the best dataset
combination to merge.
Thank you in advance for your help.
Best regards,
Jordi
*Jordi Benach, PhD*
LRL-CAT, Director & Head of Operations
Sr. Director-Chemistry, DCRT
Eli Lilly and Company
Advanced Photon Source, Argonne National Laboratory, Building 438A
9700 S. Cass Ave., Lemont, IL 60439 U.S.A.
+1 630.252.0821 (office) | +1 630.209.4264 (mobile)
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