Dear all,
I tried to use ARP/wARP 7.0.1 GUI for solvent building, however it couldn't recognize my ligand library file (.cif), which works fine in refmac refinement.
Apparently, the error message is:
===> Error: New ligand has been encountered. Stopping now
Refmac_5.2.0019: New ligand has been encountered. Stopping now
Your coordinate file has a ligand which has either minimum or no description in the library
A new ligand description has been added to /tmp/mchu/refmac5_temp1.03957_lib.cif
Even if I use the one refmac created after the error, it still can't recognize this new cif file...
I also tried to run it from command line, another problem was raised. It couldn't recognize the FP label in my mtz when I used the keyword [fp F_New] [sigfp SIGF_New] [freer FreeR_flag]
Error message:
Label FP does not match the content of the datafile /home/mchu/ARP_wARP/solvent/L1.mtz
Possible mtz labels are: F_New FC FWT DELFWT
Does anyone have any idea why and how I can fix it? Thank you so much in advance!
Kind regards,
Matt
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Matthew LH Chu
PhD Student
School of Pharmacy and Pharmaceutical Sciences
University of Manchester
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