This work was done by the @hekstralab.bsky.social
and Dalton labs—check out their other work for more improvements to the crystallographic software stack and more examples of the cool questions that can be addressed with out-of-the-box diffraction experiments
Paper (open access): science.org/doi/full/10....
Discourse: discourse.rs-station.org
careless GitHub: github.com/rs-station/c...
rs-station webpage: rs-station.github.io
Most importantly, this software is free and open source—install it, give it a try on your problem of interest, ask questions on GitHub or Discourse! If you are interested in open source software development for structural biology, reach out to the @rs-station.bsky.social team.
We implement a new prior distribution in a software package, careless, for scaling diffraction datasets while accounting for correlations. Using this, we show that we can more sensitively detect structural changes in benchmark datasets across multiple types of experiments.
Typically, datasets are processed independently, and then compared to look for differences. However, diffraction data can have systematic errors that overwhelm the signal. Related datasets are also often highly correlated. We show how to use this info in analysis.
X-ray crystallography can be used to study how protein structures change in response to physical and chemical perturbations. We present a new method for comparative crystallography—comparing among diffraction datasets to detect structural changes. 🧵 www.science.org/doi/10.1126/...
In PyMOL, you can do this with:
> color COLOR, (selection)
so something like:
> color orange, resname ARG and element C
Will color all the carbons in arginine residues to be orange. If you're showing a cartoon rep, will automatically "blend" colors. Less familiar with ChimeraX....