Dataset merging - automated tools
How to use merging from the processing web interface.
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