Dear Jordi, for XDS/XSCALE users, there is XDSCC12 (see https://wiki.uni-konstanz.de/xds/index.php/Xdscc12 ).
It is integrated in XDSGUI (statistics tab) where it shows, for a single XDS_ASCII.HKL, how much batches of the run contribute towards CC1/2 of the dataset, i.e. what there delta-CC1/2 is. This e.g. allows to see where radiation damage sets in. For use with merging of datasets, you create a XSCALE.INP with OUTPUT_FILE=WHATEVERNAME.HKL INPUT_FILE=/some/where/first/XDS_ASCII.HKL INPUT_FILE=/some/where/econd/XDS_ASCII.HKL INPUT_FILE=/some/where/third/XDS_ASCII.HKL ... (as many INPUT_FILEs as you want) Then you just run xscale_par and obtain XSCALE.LP and WHATEVERNAME.HKL (and a bunch of control files; if you are not interested in these, there are options that prevent their creation). Finally, you run xdscc12 WHATEVERNAME.HKL | tee XDSCC12.LP and it will calculate the delta-CC1/2 statistics of each dataset, for each resolution shell. It does this for the isomorphous signal (which is what you ask about), and for the anomalous signal (delta-CC1/2ano). There are options that modify the action and output of the program; you see them in the XDSwiki article or when you run with the -h option. What should make its use easy is that XDSCC12 writes a file XSCALE.INP_rename_me that has the format of XSCALE.INP, but with the INPUT_FILE lines sorted by the quality of the datasets i.e. by their delta-CC1/2 . I'd read and edit XSCALE.INP_rename_me, remove the last one if it has a negative delta-CC1/2 , then rename to XSCALE.INP, and re-run xscale_par . If you have many datasets, this can be iterated; I hope you get the idea. If you have questions, pls get back. Hope this helps, Kay On Fri, 21 Jun 2024 15:15:34 +0000, Jordi Benach <benach_jo...@lilly.com> 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) >benach_jo...@lilly.com<mailto:benach_jo...@lilly.com> | >www.lilly.com<http://www.lilly.com/> >[cid:image001.png@01DAC3C3.F2C1B0F0] >CONFIDENTIALITY NOTICE: This email message (including all attachments) is for >the sole use of the intended recipient(s) and may contain confidential >information. Any unauthorized review, use, disclosure, copying or distribution >is strictly prohibited. If you are not the intended recipient, please contact >the sender by reply email and destroy all copies of the original message. > > > > > >######################################################################## > >To unsubscribe from the CCP4BB list, click the following link: >https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 > >This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing >list hosted by www.jiscmail.ac.uk, terms & conditions are available at >https://www.jiscmail.ac.uk/policyandsecurity/ ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing list hosted by www.jiscmail.ac.uk, terms & conditions are available at https://www.jiscmail.ac.uk/policyandsecurity/
