Dear All I am refining proitein-DNA complex structure in Refamac5. When I used coordinate file containing 2 bases less, then the refinement is running smoth and perfect. But when I built 2 exta bases to the existing DNA in the coot then refinement is failed with the following error message. /usr/local/ccp4-6.1.0/bin/refmac5 XYZIN"/usr6/rajkumar/APS/hem/mar9/H11112/molrep/BCDNA-built2-NCS-refm2.pdb" XYZOUT "/tmp/rajkumar/hemCG_19_2_pdb_1.tmp" HKLIN "/usr6/rajkumar/APS/hem/mar9/H11112/molrep/P6122.mtz" HKLOUT "/tmp/rajkumar/hemCG_19_3_mtz_1.tmp" LIBOUT "/usr6/rajkumar/APS/hem/mar9/H11112/molrep/hemCG_19_lib.cif"
has failed with error message At line 2486 of file /usr/local/xtal/ccp4-6.1.0/src/refmac5_/make_PDB.f Fortran runtime error: Bad value during floating point read It seems there is error in LIB file generation. Coordinate format and atom labelling is accoring to refmac convention. Please can anybody suggest me how do I trooubleshoot. Thanking you Rajakumara E. Rajakumara Postdoctoral Fellow Strcutural Biology Program Memorial Sloan-Kettering Cancer Center New York-10021 NY 001 212 639 7986 (Lab) 001 917 674 6266 (Mobile) Get your preferred Email name! Now you can @ymail.com and @rocketmail.com. http://mail.promotions.yahoo.com/newdomains/aa/