We have an in-house Agilent (Oxford) system and routinely use data with CCP4. You will need to run sortmtz, scala (w/constant scale), and truncate to prep the data properly. This can be done via batch file or GUI.You may also have to reset/reassign the space group for some space groups due to an apparent bug in the CrysalisPro MTZ conversion routine. You can find details at capsicum.colgate.edu/chwiki in our crystallography pages.
Roger Rowlett On Jun 26, 2012 1:34 PM, "<Stephen Carr>" < [email protected]> wrote: > Dear CCP4bb > > I have collected a data-set using the supernova x-ray generator from > Agilent and taken the mtz file generated by the data processing software in > crysalis pro forward for structure solution. The data collection was > straight forward and the software seemingly processed the data successfully > - space-group P2221, overall Rmerge 9%, I/sigmaI 11, redundancy 4.5 etc. > Truncate converted the intensities to structure factors with no problems, > but when I tried to use the data for molecular replacement with Phaser it > produced the following error: > > FATAL RUNTIME ERROR: Reflections are not a unique set by symmetry > > I'm not sure how to proceed from here as other programs in the suite do > not seem to detect this problem. Also when this error has been mentioned > in the past on the bb it was with a data set collected on a Bruker home > source and the data processed with Denzo/scalepack, and the suggested > solution was to use the Bruker software to process the data. > > I am currently attempting to reprocess the data with mosflm, but that is > likely to be the subject of another post! > > Any suggestions will be gratefully received. > > Best wishes, > > Steve > > Dr Stephen Carr > Research Complex at Harwell (RCaH) > Rutherford Appleton Laboratory > Harwell Oxford > Didcot > Oxon OX11 0FA > United Kingdom > Email [email protected] > tel 01235 567717 >
