MX2/MX3 - Data Processing

When collecting data on MX2 and MX3 there are multiple options to select for the data rpocessing pipeline you want to use.

Fast_dp - The fasteest option. Uses XDS, CCP4 and CCTBX. More information here
DIALS - Medium speed option. Provides input files for merging. More information here
Xia2 - Slowest but most thorough. More information here

Protein Crystallography

Chemical Crystallography

These are the relevant files from the processing pipeline and where to find them:

Fast_dp

Folder: fast_dp_results_$samplename

XDS_ASCII. HKL and XDS_P1.HKL. These need to be run through xprep to get your initial ins file.

Xia2

Folder: xia2_results_$samplename/DataFiles

shelxt.ins*
shelxt.hkl
xia2.cif

*be aware that as Xia2 doens’t know your chemical formula, the solution will most likely be wrong. You will need to solve again with correct formula, or reprocess with xprep to find the right spacegroup.

Downloading Data

Please be aware that if you copy the whole folder associated with your sample name, this will also download all the frames (aka 5 GB of data). You need to go into the folder and download the appropriate files or folders.

Instructions on how to access your data via Globus are here

If you have trouble downloading your data, please contact as-scicomp-support@ansto.gov.au for assistance.