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
