Hi Matthew, I have some notes which indicate that SBgrid data sets 5, 62, 78, 117, 218 posed problems for "automatic" processing using generate_XDS.INP / XDS when I saw them for the first time. Some of these problems (mainly the conversion of header values to ORGX ORGY) are taken care of in current generate_XDS.INP; others remain (defaults for MAXIMUM_ERROR_OF_SPOT_POSITION, MAXIMUM_ERROR_OF_SPINDLE_POSITION too low for some data sets) or cannot be fixed (radiation damage or detector defects? in data set 68). This reflects of course the general progress - what was difficult some time ago may be almost trivial now.
My advice would be to go all the way from data processing to refinement. Otherwise you end up with a heap of numbers that might tell you something about the precision of the data, but nothing about their accuracy. And if you do that, keep in mind that the RCSB-deposited PDBs may not be optimal interpretations of the data. Also consider the re-refined PDBs from the PDB_REDO website. best, Kay ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1
