Dear Sir/Madam I have some questions from different parts of CCP4 suite regarding refinement with Refmac and ArpwARP, Cell content analysis and libcheck.
1. After initial refinement I am giving the sequence to the ArpwArp expert system. It seems it is excluding R free and incorporate model bias into the output structure. How can I get back the R free. I run Resolve after that along with the Refmac. There it is incorporating the R free but it is many fold higher that I am getting after the last refinement with Refmac. Please guide me how to regenerate the R free as i am truly novice in this field. 2. Another question is that the cell content analysis is giving that i have three molecules in my asymmetric unit but SFcheck reports that no PST was detected whereas the native Patterson is giving an off origin peak. Once I am fitting four molecules in the asym unit the Rfree and R factor is decreasing more rapidly putting R fee into the reasonable value. Why is the deviation. 3. After running the review restrain in refmac the log file is showing an new ligand has been encountered .. stopping. The new ligand information was written into a *.cif file. But as soon ass i am trying to open it the following error has been encountered. ERROR reading monomer id from ../../*.cif No_chem_comp loop found in the file I was also trying to pass the *.cif file to libcheck but it is showing some fatal error atached below ERROR: in LIB_CREATE_INDEX2: not memory enough: <B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN--> CCP4: Fatal error, see above. CCP4: Fatal error, see above. </pre> </html> <!--SUMMARY_END--></FONT></B> Thank you Yours truly Deabjyoti Dutta
