I use HKL-2000 to process my XRD data. One of them has a resolution of 2.3 Å, but I also have other XRD datasets with resolutions worse than 2.5 Å. Can I use these different datasets to improve the quality of my highest-resolution result? How should I merge this data, and which programs should I use to achieve this goal? I typically use Phaser for molecular replacement, Refmac5 and Phenix.refine for refinement, and Coot to address Ramachandran outliers.
Hello,
You can try to merge the different datasets obtained from several similar crystals. Assuming they are isomorphous, this can indeed improve your data quality.
It's long time I have not used HKL-2000 and I can't help you there. But to do what you want to try out, I would typically use XDS to process the datasets and then scale all datasets together with XSCALE or with Aimless (CCP4 program package). Note that you can also use xds_nonisomorphism which analyses if one or more datasets are too different to be included.
- Badges
- Science topic
- Similar topics
- Engineering
- Materials Engineering
- Powders