Dear all, Thanks for the many of responses, the data from Crysalis is scaled, but unmerged so needed to be fed through scala/truncate before running Phaser. Phaser is now running with no problems and I am looking at some nice maps.
Bestr wishes and thanks again for your help, 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 ________________________________ From: Roger Rowlett [[email protected]] Sent: 27 June 2012 13:07 To: Carr, Stephen (MRC,RAL,RCAH) Cc: ccp4bb Subject: Re: [ccp4bb] Phaser Fatal runtime error. 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<http://capsicum.colgate.edu/chwiki> in our crystallography pages. Roger Rowlett On Jun 26, 2012 1:34 PM, "<Stephen Carr>" <[email protected]<mailto:[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]<mailto:[email protected]> tel 01235 567717
