CXASAP on MX

Owned by AS MX Wiki
Last updated: Dec 19, 2023
2 min read

 

Background

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

We have incorporated the AS-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. There is now a Chemical Formula field in the Dataset tab. Please fill this in 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.

You can open a .res though olex2 or Shelxle on the beamline computers.

 

 

 

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 https://asuserwiki.atlassian.net/wiki/spaces/UO/pages/490602525 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 information 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 https://asuserwiki.atlassian.net/wiki/spaces/UO/pages/409993222 for more info.

What about publishing?

When you publish, please reference the CX-ASAP paper as part of your data processing details.

https://scripts.iucr.org/cgi-bin/paper?S1600576723000298