I am sorry, This is a typo in the manual. The proper keyword to specify the twin fraction should be symmetry.twinning_parameters.fraction=0.41 There should be a warning printed to the screen, and previoulsy, xtriage would bail out ... Greetings Peter mmtbx.xtriage data.mtz n_residues=1341 log=detwin.log

hklout=data_detwin.mtz symmetry.action=detwin symmetry.twinning_parameters.twin_law=-h-k,k,-l twinning.twinning_parameters.fraction=0.41 I get this message:

----- Original Message ----- From: [email protected] Date: Tuesday, February 27, 2007 2:35 am Subject: [cctbxbb] float error To: [email protected]

Dear all,

I am trying to detwin a dataset using mmtbx.xtriage but when I run the program with the following command:

mmtbx.xtriage data.mtz n_residues=1341 log=detwin.log hklout=data_detwin.mtz symmetry.action=detwin symmetry.twinning_parameters.twin_law=-h-k,k,-l twinning.twinning_parameters.fraction=0.41 I get this message:

Attempting to detwin data ------------------------- Detwinning data with: - twin law: -h-k,k,-l

BE WARNED! DETWINNING OF DATA DOES NOT SOLVE YOUR TWINNING PROBLEM! PREFERABLY, REFINEMENT SHOULD BE CARRIED OUT AGAINST ORIGINAL DATA ONLY USING A TWIN SPECIFIC TARGET FUNCTION!

Traceback (most recent call last): File "/soft/ccp4/cctbx/cctbx_sources/mmtbx/mmtbx/command_line/xtriage.py", line 5, in <module> xtriage.run(command_name="mmtbx.xtriage", args=sys.argv[1:]) File "/soft/ccp4/cctbx/cctbx_sources/mmtbx/mmtbx/scaling/xtriage.py", line 691, in run out=log) File "/soft/ccp4/cctbx/cctbx_sources/mmtbx/mmtbx/scaling/massage_twin_detwin_data.py", line 330, in __init__ self.final_array = detwinner.detwin_it(alpha=self.params.symmetry.twinning_parameters.fraction) File "/soft/ccp4/cctbx/cctbx_sources/mmtbx/mmtbx/scaling/massage_twin_detwin_data.py", line 197, in detwin_it print >> self.out, "Detwinning the data with fraction %3.2f"%(alpha)TypeError: float argument required

Any idea?

Best regards,

Alexander

Build tag: 2007_01_24_2154 Red Hat WS 3

Mit freundlichen Grüßen / Best regards / Cordialement

Dr. Alexander Schiffer

Sanofi-Aventis Deutschland GmbH S&MA Chemical Sciences Germany Structural Biology Industriepark Hoechst Bldg. G877, Room 029 D-65926 Frankfurt am Main t: +49 69 305 24896 f: +49 69 305 80169 w: www.sanofi-aventis.de

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