CrysAlis^Pro Tip

Exporting mtz Files

Solving PX structures via molecular replacement, SAD, etc. typically requires an mtz output file that is recognized by PX structure solution programs. To automatically have CrysAlis^Pro export an mtz file with each data collection and data processing run on your instrument, make sure you are using the online (instrument control version) and click on the CrysAlis^ProPX name in the bottom right corner of the GUI, then on the Protein radio button, and then on the Edit options button.

In the PX options dialog, click on the checkbox for MTZ export data res for use in CCP4. Then, click OK twice to exit the menus.

Now, each time data processing runs automatically or when you reprocess data, there will be 2 mtz files in your experiment directory. The first is an unmerged mtz file simply called your_experiment.mtz. The unmerged mtz file contains all the measured reflections from the data collection and will need to be merged through another program like CCP4, Phenix, etc. (Note: If you have CCP4 installed on your PC and CrysAlis^Pro has the path to the executable, a CCP4 script will automatically run and you will see a merged mtz file from Aimless in a CCP4 directory within your experiment directory). The second is a merged mtz file called your_experiment_CAPmerged.mtz. This file contains 9 columns: h, k, l, Imean, Imean sigma, I+, I+ sigma, I-, and I- sigma. It is ready to use for structure solution by molecular replacement or SAD.

Finally, you always have ultimate control of the mtz export options during re-finalization (re-scaling).

Open the Results inspector by clicking on the blue and white button and then click on the Refinalize button. In the bottom of the window, CrysAlis^Pro reports the current exported files. To change them, click on the Export options button.

In the window that opens, you can toggle mtz export on and off with the Export MTZ button. You can also toggle the automatic CCP4 Aimless run (if you have CCP4 installed) with the CCP4 scaling button.