Hello Tim,
Thank you for the suggestion. I have now tagged the working set as "1" and test
set as "0". Unfortunately, it still gives the same error about all Rfree being
the same, and only in c-truncate but not old-truncate. Perhaps I should install
6.1.3 and see if the problem still persist.
Best,
Peter
> Date: Thu, 28 Oct 2010 16:29:31 +0200
> From: t...@shelx.uni-ac.gwdg.de
> Subject: Re: [ccp4bb] Bug in c_truncate?
> To: CCP4BB@JISCMAIL.AC.UK
>
> Hello Peter,
>
> I faintly rememeber a similar kind of problem, and think that if you replace
> "-1" with "0", the problem should go away. It seemed that "-1" is not an
> allowed
> flag for (some) ccp4 programs.
>
> Please let us know if this resolves the issue.
>
> Tim
>
> On Thu, Oct 28, 2010 at 10:21:20AM -0400, Peter Chan wrote:
> >
> >
> >
> >
> > Dear Crystallographers,
> >
> > Thank you all for the emails. Below are some details of the procedures I
> > performed leading up to the problem.
> >
> > The reflection file is my own data, processed in XDS and then flagging
> > FreeR's in XPREP in thin resolution shells. I am using CCP4i version 6.1.2.
> > I tried looking for known/resolved issues/updates in version 6.1.3 but
> > could not find any so I assumed it is the same version of
> > f2mtz/ctruncate/uniqueify.
> >
> >
> > I used the GUI version of F2MTZ, with the settings below:
> >
> > - import file in SHELX format
> >
> > - "keep existing FreeR flags"
> >
> > - fortran format (3F4.0,2F8.3,F4.0)
> >
> > - added data label "I other integer" // FreeRflag
> >
> > The hkl file, in SHELX format, output by XPREP look something like this:
> >
> > -26 -3 1 777.48 39.19
> > 26 -3 -1 800.83 36.31
> > -26 3 -1 782.67 37.97
> > 27 -3 1 45.722 25.711 -1
> > -27 3 1 -14.20 31.69 -1
> >
> > Notice the test set is flagged "-1" and the working set is not flagged at
> > all. This actually lead to another error message in f2mtz about missing
> > FreeR flags. From my understanding, the SHELX flagging convention is "1"
> > for working and "-1" for test. So I manually tagged the working set with
> > "1" using vi:
> >
> > -26 -3 1 777.48 39.19 1
> > 26 -3 -1 800.83 36.31 1
> > -26 3 -1 782.67 37.97 1
> > 27 -3 1 45.722 25.711 -1
> > -27 3 1 -14.20 31.69 -1
> >
> > This is the file which gives me the error message: "Problem with FREE
> > column in input file. All flags apparently identical. Check input file.".
> > Apparently, import to mtz works ok when I use old-truncate instead of
> > c-truncate.
> >
> > Best,
> > Peter
> >
> --
> --
> Tim Gruene
> Institut fuer anorganische Chemie
> Tammannstr. 4
> D-37077 Goettingen
>
> phone: +49 (0)551 39 22149
>
> GPG Key ID = A46BEE1A
>
