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Background

CX-ASAP is a collection of pipelines and modules for the automatic analysis of chemical crystallography data.

We have incorporated the AX-Brute-individual pipeline into the CX data processing pipeline on MX1 and MX2.

What does this mean for me?

The AX-Brute-individual pipeline runs xprep (with all the suggested options) and SHELXT on each hkl produced by the MX data processing pipeline. This means no more quickly running xprep and SHELXT on your data in the middle of the night to see if it is actually what you wanted! 🥳

What do I need to do before data collection?

You need to provide a suggested chemical formula. The Crystal Description section of the Collection tab in the Eiger collection user interface has been updated to include a Chemical Formula field. Please fill this in, along with your crystal description and size, so that your SHELXT results have the correct formula. If no formula is provided, the default chemical formula used for solution will be C₄₀H₃₀N₆FeCl₂O₈.

Keep in mind that this information is cleared after each dataset is collected, so you will need to add it every time.

How do I use it?

Go to the CX-ASAP_Brute folder in your dataset folder and you will see a bunch of files.

Those with _a on the end are the SHELXT results.

Those with sadabs in the name use sadabs absorption correction.

Open a .res and check if the results look anything like you are expecting.

What is this doesn’t solve my structure the way I want?

All the same data still exists in your dataset folder and in the sadabs folders, as it used to. You can process the XDS_ASCII.HKL_p1 or sad.hkl files with xprep manually if you want to select the non-defualt options. Check out CX - accessing and analysing data on the beamline for more information.

Where do I get all the information for my cif?

As before, you need to check the autoprocess.cif file in your dataset folder. This will have synchrotron specific informaiton about your data collection, along with absorption correct details and the crystal size/shape details you filled in at the start of your data collection. See CIF file entries for more info.