Hi Kristoffer The deposited structure factor file is missing an FOM column which is needed for MTZFIX to do its job of checking the veracity of the FWT and DELFWT columns. The message I get with CCP4 7.1 is different, in fact it's exactly what I expect:
mtzfix: ERROR: Labels not found - maybe non-standard labels used? i.e. telling you that it's missing required column(s), not the "corrupt output file" message which suggests something got mangled. Can you tell me _exactly_ what you typed on the command line from the point after you downloaded and unzipped the data files? What happens if you skip the MTZFIX step by adding the '-noerror' flag to the command line? This ran to completion for me, though I haven't checked the results to see if they make sense. If that doesn't help you will have to recompute the structure factors from the model using 'NCYC 0' in Refmac. That will output all the required columns so you should be able to proceed normally. The error message "ERROR in radius calculation: max iterations" indicates a more serious problem, such as an inability to handle the density profile for Mn. I'm puzzled how it got that far since the MTZFIX failure should have terminated the run before it got to that point. See if any of that helps. Cheers -- Ian On Tue, 11 Oct 2022 at 17:09, Kristoffer Lundgren < 00008a31f470d88b-dmarc-requ...@jiscmail.ac.uk> wrote: > Dear all, > > > > I am trying to run EDSTATS on a neutron structure containing a manganese > ion (https://www.rcsb.org/structure/7KKW), but either I am doing > something wrong or something is broken. When using EDSTATS supplied with > CCP4 8.0 I end up with the error message: > > > > mtzfix: WARNING: Output file is corrupt so deleted. > > > > ERROR in mtzfix: stopping. > > > > > > Using EDSTATS supplied with CCP4 7.0, the error message instead becomes: > > > > ERROR in radius calculation: max iterations. > > > > ERROR in RADINT: 2 > > > > > > Oddly enough, when changing MN to FE in the model, EDSTATS in CCP4 7.0 > works fine. EDSTATS in CCP4 8.0 with FE however again gives me the error > message: > > > > mtzfix: WARNING: Output file is corrupt so deleted. > > > > ERROR in mtzfix: stopping. > > > > > > Any help or advice would be greatly appreciated! > > > > Kind regards > > Kristoffer Lundgren > > ------------------------------ > > 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/
