Hi Dirk, that would truely be very sad - the XDS file format is such a beautiful, self-contained and well documented format for diffraction data that a misinterpretation should really not happen.
Cheers, Tim On 07/03/2014 01:42 PM, Dirk Kostrewa wrote: > ... and please check, whether phenix.xtriage recognized the input data > as intensities or as amplitudes. > In case of doubt, convert the intensives first into an mtz file with Fs > instead of Is and run phenix.xtriage on the mtz file. > > Best regards, > > Dirk. > > Am 03.07.2014 13:36, schrieb Tim Gruene: >> Hi Yamei, >> >> did you by any chance feed the output file from XDS into xtriage? It >> would indicate the data were twinned even for a near perfect insulin >> test crystal. After discussion with the developers I understand that >> phenix does not seem to handle unmerged data well. >> >> With phenix.xtriage V. phenix-1.9-1692:, XDS_ASCII.HKL >> Mean |L| :0.392 (untwinned: 0.500; perfect twin: 0.375) >> Mean L^2 :0.219 (untwinned: 0.333; perfect twin: 0.200) >> >> after pointless and merging with aimless: >> Mean |L| :0.492 (untwinned: 0.500; perfect twin: 0.375) >> Mean L^2 :0.322 (untwinned: 0.333; perfect twin: 0.200) >> >> As workaround, run the data through pointless/aimless first. >> >> Best, >> Tim >> >> On 07/03/2014 05:04 AM, Yamei Yu wrote: >>> HI all, >>> >>> I have a data set processed to P42 21 2 (the space group was >>> suggested by pointless ). then I use phenix.xtriage to analysis the >>> data. I was confused by the phenix.xtriage result. >>> According to the following number it is twin data, but why it >>> couldn’t find any possible twin law? >>> >>> Determining possible twin laws. >>> >>> 0 merohedral twin operators found >>> 0 pseudo-merohedral twin operators found >>> In total, 0 twin operator were found >>> >>> >>> Mean |L| :0.378 (untwinned: 0.500; perfect twin: 0.375) >>> Mean L^2 :0.205 (untwinned: 0.333; perfect twin: 0.200) >>> >>> >>> How could be that? Is it twin or no twin? >>> >>> Please find the log file of phenix.xtrage in attachment. >>> >>> Thank you so much for your suggestion! >>> >>> >>> ************************************************ >>> >>> Yamei Yu >>> >>> > -- Dr Tim Gruene Institut fuer anorganische Chemie Tammannstr. 4 D-37077 Goettingen GPG Key ID = A46BEE1A
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