I suspect you didn't request the FreeR assignment on the TRUNCATE interface? This calls amongst other programs, CAD and CAD makes sure that the reflection list is unique and that it is in a standard asymmetric unit. Most people do it by default so don't hit these problems... I suggest you just run CAD (on the reflection utilities) and select - input all observations , then try again with the output mtz. All that will have happened is that the reflections are now assigned to a standard asymmetric unit and sorted. Eleanor On 26 Jun 2012, at 22:21, Steiner, Roberto 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 >> 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
