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 -- -- Paul Scherrer Institut Dr. Tim Gruene - persoenlich - Principal Investigator Biology and Chemistry OFLC/104 CH-5232 Villigen PSI Phone: +41 (0)56 310 5297 GPG Key ID = A46BEE1A
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