Dear Steve, The mtz file produced by the current version of CrysAlisPro is scaled but unmerged and requires SCALA to produce the merged data set. The new version of CrysAlisPro (currently under testing) will generate the merged mtz file as well.
With regards, Tadeusz Agilent Technologies From: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf Of Jan Dohnalek Sent: 27 June 2012 07:30 To: CCP4BB@JISCMAIL.AC.UK Subject: Re: [ccp4bb] Phaser Fatal runtime error. Data from Crysalis in mtz format are not merged I think - you have to go through the scale and merge step in Scala first ... Jan Dohnalek On Tue, Jun 26, 2012 at 11:21 PM, Steiner, Roberto <roberto.stei...@kcl.ac.uk<mailto:roberto.stei...@kcl.ac.uk>> wrote: Don't know where the exact problem is. However, it is definitely possible to use a Crysalis-Scala-Truncate-Phaser pipeline without runtime errors. I have done a few times. I am sure you will be able to get help from Agilent people. If not, feel free to get back to me. Best Roberto On 26 Jun 2012, at 18:34, <Stephen Carr> 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 stephen.c...@rc-harwell.ac.uk<mailto:stephen.c...@rc-harwell.ac.uk> > tel 01235 567717 Roberto Steiner, PhD Group Leader Randall Division of Cell and Molecular Biophysics King's College London Room 3.10A New Hunt's House Guy's Campus SE1 1UL, London, UK Tel 0044-20-78488216 Fax 0044-20-78486435 roberto.stei...@kcl.ac.uk<mailto:roberto.stei...@kcl.ac.uk> -- Jan Dohnalek, Ph.D Institute of Macromolecular Chemistry Academy of Sciences of the Czech Republic Heyrovskeho nam. 2 16206 Praha 6 Czech Republic Tel: +420 296 809 340 Fax: +420 296 809 410
