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Dataset merging - automated tools

How to use merging from the processing web interface.

http://processing/processing 

Dataset merging - Manually

Merging datasets that have been autoprocessed is a simple matter of copying the output XDS_ASCII.HKL_p1 files from their directories, renaming them as you go, then merging with XSCALE

Each of the multiple collections will be auto processed as normal. Using the terminal find your way to the auto directory cd /data/home/$EPN/$PI/auto/dataset/

ls

You should see the directories

yourexperiment_1_###########
yourexperiment_2_###########
yourexperiment_n_###########


Make a new directory and copy with renaming the XDS_ASCII.HKL_p1 files

mkdir yourexperiment_merge_xscale
cp yourexperiment_1_###########/XDS_ASCII.HKL_p1 yourexperiment_merge_xscale/run1.hkl
cp yourexperiment_2_###########/XDS_ASCII.HKL_p1 yourexperiment_merge_xscale/run2.hkl
cp yourexperiment_3_###########/XDS_ASCII.HKL_p1 yourexperiment_merge_xscale/run3.hkl

Change to your new directory and merge the files

cd yourexperiment_merge_xscale
xscale2.py run1.hkl run2.hkl runn.hkl

This will give you the merged and scaled data in P1. The program used is XSCALE and it is part of the XDS package with a log file called XSCALE.LP. You can now process XSCALE.HKL with xprep to determine the lattice, spacegroup and write an ins file and merged hkl file to solve your structure. (TIP, when using xprep, remember that XSCALE.HKL is in the XDS format [X], not the default HKLF4 format [4] )

Merging With sadabs

You can use xds2sad on your XDS_ASCII.HKL_p1 file to generate a xds.sad file. The problem with this is that there is a multi-scan correction applied by XDS on the CORRECT data.

To merge reflection files that have not had the any scaling applied you need to use the xds.sad file. Make a new directory and copy with renaming the sadabs readable files with renaming.

mkdir yourexperiment_merge_sadabs

cp yourexperiment_1_###########/xds.sad yourexperiment_merge_sadabs/run1.sad
cp yourexperiment_2_###########/xds.sad yourexperiment_merge_sadabs/run2.sad
cp yourexperiment_3_###########/xds.sad yourexperiment_merge_sadabs/run3.sad

Change to your new directory and merge the files

cd yourexperiment_merge_sadabs
sadabs

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