Dear Abhishek,
this is only a warning. Your file aj83.hkl has been created, and you can use
it.
If you would like me to look into it, you could send me the mtz-file for taking
a look.
Best regards,
Tim
On Friday, October 27, 2017 4:31:02 PM CEST Abhishek Anan wrote:
> 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
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Paul Scherrer Institut
Dr. Tim Gruene
- persoenlich -
Principal Investigator
Biology and Chemistry
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