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555 bytes added ,  13:43, 11 March 2011
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  THE "DATA_RANGE=" IN FILE "XDS.INP" AND START ALL OVER AGAIN.
 
  THE "DATA_RANGE=" IN FILE "XDS.INP" AND START ALL OVER AGAIN.
   −
This is printed out for you to actually read, and take action accordingly. In many cases you just change the JOBS - line in XDS.INP to read
+
This message is printed if the "STANDARD DEVIATION OF SPOT POSITION (PIXELS)" is larger than the MAXIMUM_ERROR_OF_SPOT_POSITION= (default of 3).
 +
 
 +
The message is printed out for you to actually read, and take action accordingly. In many cases you just change the JOBS - line in XDS.INP to read
 
  JOB= DEFPIX INTEGRATE CORRECT
 
  JOB= DEFPIX INTEGRATE CORRECT
and then continue to run XDS. In other cases you may want to change SPOT.XDS, or other keywords in [[XDS.INP]] (see also below). But in any case this is an important alert that should make you check the correctness of the parameters that describe the data collection (X-RAY_WAVELENGTH, DETECTOR_DISTANCE, ORGX, ORGY, OSCILLATION_RANGE, NAME_TEMPLATE_OF_DATA_FRAMES).  
+
and then continue to run XDS. In other cases you may want to change SPOT.XDS, or other keywords in [[XDS.INP]] (see also below). But in any case this is an important alert that should make you check the correctness of the parameters that describe the data collection (X-RAY_WAVELENGTH, DETECTOR_DISTANCE, ORGX, ORGY, OSCILLATION_RANGE, NAME_TEMPLATE_OF_DATA_FRAMES).
 +
 
 +
In versions up to and including Dec 6, 2010, the error message often occurs if the spacegroup is given as "0". In that case the "STANDARD DEVIATION OF SPOT POSITION (PIXELS)" from the first indexing (using 3000 reflections) is used, and not the value resulting from refinement, which takes all reflections into account. This is probably an over-pessimistic approach, and may change in future versions.
    
=== IDXREF.LP does not show the expected lattice ===
 
=== IDXREF.LP does not show the expected lattice ===
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