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 -- ---------------------------------------------------------------------------------- Matthew LH Chu PhD Student School of Pharmacy and Pharmaceutical Sciences University of Manchester ----------------------------------------------------------------------------------
