Hi Marian, you can use the deposition task, which creates the necessary files (mmcif nowadays) for the deposition. Alternatively, in the top task bar there is an Export mtz button. That will save an old style mtz with all data columns. One can do that from any refmac job as well and get also the map coefficients as well. Under export and deposition there is also a task to merge experimental data objects to create old style mtz files with a custom choice of what to combine.
Best Christian On Wed, Feb 26, 2025 at 8:01 AM Marian Oliva <mar...@cib.csic.es> wrote: > Hello, > > I’m a longtime ccp4i user slowly making my way into ccp4i2, and I have run > into a (possibly silly) question while running Aimless for the first time > in ccp4i2. I’ve been struggling with it for a while, so I figured I’d reach > out some guidance > > In ccp4i, running aimless (including Ctruncate) would give you a single > scaled.mtz file at the end (containingFreeRFlag, amplitudes and > intensities). However, in ccp4i2 I see that the job directory contains 4 > different .mtz files (FREEFLAG, HKLOUT_0-observed_data, > HKLOUT_0-observed_data-asIMEAN and, HKLOUT_unmerged), all related to > intensities at different processing stages. > > Additionally, the directory has 5 jobs subfolders: > - Job1(pointless) =>contains MTZUNMERGEDOUT.mtz > - Job2 (aimless) =>contains HKLOUT.mtz > - Job3 (phaser) => no .mtz file output file > - Job4 (Ctruncate) => contains HKLOUT.mtz (the only one with structure > factors so far) > - Job5 (FreeRFlag) =>contains hklout.mtz (Iplus, SIGIplus, Iminus, > SIGIminus, merged) > > So far, I haven’t found a single .mtz file that includes both structure > factors and the corresponding FreeRFlag column. > > What’s the recommended way to generate this combined file? I’m > particularly interested since OneDep require a single mtz file for > deposition > > Thanks in advance for any advice - really appreciate any help as I get > used to ccp4i2! > > Best, > Marian > > > > > ------------------------------ > > To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 > ######################################################################## 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/
