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Hi, We are encountering a strange problem w/ Refmac5 rigid body refinement (it may happen with other types of refinement as well, we haven't checked). We have 3 isomorphous data sets (same protein, different ligands). Space group 209 (F 4 3 2), a=b=c=181 A. Data were processed with d*TREK, and all 3 crystals gave similar statistics; resolutions range from 1.65-1.8 A. We run these data through ImportScaled (ccp4i) to generate the mtz files and then run the rigid body refinement, using in all cases the same starting coordinate file. For two of the datasets, the rigid body refinement fails; in the log file, just after the program lists all the different scattering types (loop over _atom_type_symbol), we find the following: Number of reflections in file 26622 Number of reflection read 25450 1error in ssyev_mo Problem in aniso_eigens 1 The refinement runs normally for the 3rd dataset (as well as for a bunch of earlier datasets), with the corresponding position of the log file containing a message like this: Number of reflections in file 28811 Number of reflection read 26470 ===> Warning: No anisotropic scale factor for this space group --------------------------------------------------------- ===> Warning: Cubic space groups cannot have overall anisotropic B-value ===> Warning: Isotropic overall B-values will be refined We've looked closely at the import step, and in all cases we're specifying the space group correctly. The failure occurs regardless of the resolution range of the data used, and with both simple and Babinet solvent treatment. Does anyone have any clues as to what might be going on? Thanks, Pat ------------------------------------------------------------------------ --------------- Patrick J. Loll, Ph. D. (215) 762-7706 Associate Professor FAX: (215) 762-4452 Department of Biochemistry & Molecular Biology Director, Biochemistry Graduate Program Drexel University College of Medicine Room 10-102 New College Building 245 N. 15th St., Mailstop 497 Philadelphia, PA 19102-1192 USA [EMAIL PROTECTED]
