Clemens Vonrhein wrote: > > SCALA (as far as I know) gets its cell dimensions from the so-called > batch header (since each image could have a different cell it averages > those). So the problem isn't yet visible in your output - just do > > % mtzdmp CONVERT/F2MTZCOMBAT_peak.mtz -b > > and look at the batch header. Most likely COMBAT (if that is what you > used guessing from the name) wrote a wrong batch header - it seems to > leave it at some default or undefined state which can be fatal further > down the line. >
f2mtz and combat seem to produce mtz files with the correct cell dimension in the header. Indeed the file read by sortmtz has the correct cell dimension, as reported in the logfile. Also the file opened by scala (CONVERT/SCALAMERGE_peak.mtz in the logfile) seems to have the correct cell dimension. The wrong dimension appears in the output mtz file (CONVERT/SCALAMERGE_peak.mtz1). However I solved the problem by simply merging the reflections when processed by xscale. Thanks anyway for the suggestions! Michele
