[phenixbb] Computing Robs vs Rcalc for twinned data with xtriage

Pietro Roversi pietro.roversi at path.ox.ac.uk
Mon Oct 10 07:05:38 PDT 2011


Dear all,

I am trying to run phenix.xtriage to compute  Robs vs Rcalc for twinned data 
(from A. A. Lebedev, A. A. Vagin and G. N. Murshudov
Intensity statistics in twinned crystals with examples from the PDB,
Acta Crystallographica, D62, 83-95, (2006)

My input:
phenix.xtriage xray_data.file_name=$1.mtz xray_data.obs_labels="IMEAN, SIGIMEAN" xray_data.calc_labels="FCalc, PHICalc" xray_data.high_resolution=3.1 > phenix.xtriage.$$.log

The FCalc, PHICalc columns (from CCP4-sfall) are in my mtzfile:

 1 ASC    -27      27      0  100.00      0.7     10.4  52.72   2.60   H  H
   2 NONE   -90      90      0  100.00      0.7     34.2  52.72   2.60   H  K
   3 NONE     0      15      0  100.00      5.7      5.7  52.72   2.60   H  L
   4 NONE    0.0    19.0     0  100.00     9.50     9.50  52.72   2.60   I  FreeR_flag
   5 NONE -244.3 13664.9     0  100.00   467.59   469.74  52.72   2.60   J  IMEAN
   6 NONE    1.8   990.9     0  100.00    43.05    43.05  52.72   2.60   Q  SIGIMEAN
   7 NONE   16.2  1157.9     0  100.00   173.14   173.14  52.72   2.60   F  F
   8 NONE    1.7    51.3     0  100.00    12.91    12.91  52.72   2.60   Q  SIGF
   9 NONE    0.7  7827.1     0  100.00   257.63   257.63  52.72   2.60   F  FCalc
  10 NONE    0.0   360.0     0  100.00   180.24   180.24  52.72   2.60   P  PHICalc

and yet I get the error message:
creamint:~/Projects/FactorI/Tetartohedral/P1/DataFiles> ~/Scripts/phenix_xtriage.csh AUTOMATIC_DEFAULT_free.klh_sfall1
Running phenix.xtriage

No matching array: scaling.input.xray_data.calc_labels=FCalc, PHICalc

Possible choices:
  AUTOMATIC_DEFAULT_free.klh_sfall1.mtz:IMEAN,SIGIMEAN
  AUTOMATIC_DEFAULT_free.klh_sfall1.mtz:F,SIGF

Please use scaling.input.xray_data.calc_labels
to specify an unambiguous substring of the target label.

Sorry: No matching array: scaling.input.xray_data.calc_labels=FCalc, PHICalc


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