As of March, 2010 a  system for the automatic processing of data with XDS is available on all ESRF MX beamlines.  The processing is switched on by selecting the 'Process & Analyze data'check box in mxCuBE. Here it is possible to indicated that you are expecting an anomalous signal.  Clicking the anomalous checkbox controls only the statistics that will be reported in ISPYB -- all data are processed with anomalous "ON" and "OFF" (i.e. Friedel pairs treated as equivalent and non equivalent)

 

The status of this auto processing can be monitored through ISPYB at various different levels:

 Data Collection Tab

 

datacoltab3-resize640x427.jpg

 

 

 

 

As before, each time a data collection is started then the information is linked to the image prefix which is shown in the first column of the table. Experimental parameters for each data collection are still stored but they are not displayed on the data collection tab. These parameters can be seen by hovering the mouse over the Experiment parameters cell ( Note: a complete list of experimental parameters can be found by selecting an individual sample and then the experimental parameters table is available at the level below. )

 

Currently the autoprocessing is run in many different spacegroups. Displayed is the highest symmetry spacegroup which gives an Rsymm below 50% and/or an /Isigma < 1 in the lowest resolution shell is displayed.  This filter can be modified by changing the parameters on the top right hand corner.

In the first example of the table the spacegroup found is P6. The completeness of the data set is displayed as a bar chart and the lines represent the low resolution shell, the high resolution and the overall data set.  The lines are green when the completeness is greater than * % and red below this value.

The adjacent column displays the Rsym for each of these resolution shells and next to this column are the unit cell dimensions for this spacegroup. The resolution limits for each shell are displayed in the final column.

 

The Auto-processing Table

 

 By selecting a sample prefix we move directly to the auto processing tables if they are present:

 

With the pull down menu it is possible to select the appropriate spacegroup. Changing the spacegroup up dates the whole table with the data processing statistics for the processing and links to the appropriate output files.

 

Auto table

 

 

 

Below is a list of files which can be downloaded from ISPYB:

 

merged_anom_sc2mtz.mtz

Merged data, anomalous pairs treated separately, imported via Scalepack2MTZ

merged_anom_pointless_multirecord.mtz

Merged data, anomalous pairs treated separately, imported via pointless, in multirecord MTZ format (for import into SCALA, for example)

merged_anom_pointless.mtz

Merged data, anomalous pairs treated separately, imported via pointless, in MTZ format after SCALA

merged_noanom_sc2mtz.mtz

Merged data, anomalous pairs treated as equivalent imported via Scalepack2MTZ

merged_noanom_pointless_multirecord.mtz

Merged data, anomalous pairs treated as equivalent imported via pointless, in multirecord MTZ format (for import into SCALA, for example)

merged_noanom_pointless.mtz

  Merged data, anomalous pairs treated as equivalent, imported via pointless, in MTZ format after SCALA

merged_anom.sca

Merged data, anomalous pairs treated separately, SCALEPACK format

merged_noanom.sca

Merged data, anomalous pairs treated as equivalent, SCALEPACK format

unmerged_anom.sca

Unmerged data, anomalous pairs treated separately, SCALEPACK format

unmerged_noanom.sca

Unmerged data, anomalous pairs treated as equivalent, SCALEPACK format

merged_anom_pointless.mtz_scala.log

  logfile for "Merged data, anomalous pairs treated separately, imported via pointless, in MTZ format after SCALA"

merged_noanom_pointless.mtz_scala.log

logfile for "Merged data, anomalous pairs treated as equivalent, imported via pointless, in MTZ format after SCALA"

merged_anom_XSCALE.LP 

XSCALE log file, anomalous pairs treated separately

merged_noanom_XSCALE.LP

XSCALE log file, anomalous pairs treated as equivalent