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 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/
