Dear all,
I am trying to convert mtz file processed using DIALS to hkl format for
input into shelxL but I get the following warning about missing
reflections.
$ mtz2hkl aj83.mtz
*** WARNING *** WARNING *** WARNING *** WARNING *** WARNING
******************
* 1268 reflections were flagged missing based on
checking *
* Data-, Sigma-, AND Rfree-column. This is greater than 1% of the
total *
* Reflections. Please check your hkl-file contains all the data from
the *
* mtz-file. One reason might be unflagged Rfree-columns, e.g. if you
copied *
* the Rfree-column from a file at lower
resolution. *
* The simplest remedy is to run the ccp4 program FREERFLAG with the *
* Keyword 'COMPLETE FREE=RFree_Flag
*
*** WARNING *** WARNING *** WARNING *** WARNING *** WARNING
******************
mtz2hkl write data: 30228 lines written
** SUMMARY:
Data: column 13, label: "IMEAN"
Sigma: column 14, label: "SIGIMEAN"
Rfree: column 3, label: "FreeR_flag"
Format: HKLF 4
Spacegroup: P 1 21 1
Cells present in mtz-file:
29.3205 26.6201 64.4701 90 92.26 90
29.3205 26.6201 64.4701 90 92.26 90
30228 reflections written to file "aj83.hkl"
1499 Reflections with FreeR_flag = 0 marked as test set (-1)
I tried FREERFLAG suggestion but to no avail. How do I fix this?
Thank you,
Abhishek
