If you’re making use of any RSS packages, amazing! Please cite them as follows:
Abismal: Approximate Bayesian Inference for Scaling and Merging at Advanced Lightsources. Doris Mai, Doeke R Hekstra, Frédéric Poitevin, Kevin M Dalton. Structural Dynamics, 2025
Sensitive detection of structural dynamics using a statistical framework for comparative crystallography. Doeke R. Hekstra, Harrison K. Wang, Margaret A. Klureza, Jack B. Greisman, Kevin M. Dalton. Science Advances, 2025
A unifying Bayesian framework for merging X-ray diffraction data. Kevin M. Dalton, Jack B. Greisman, Doeke R. Hekstra. Nature Communications, 2022
Please cite both papers when using careless with the Double Wilson prior.
Laue-DIALS: open-source software for polychromatic X-ray diffraction data. Rick A. Hewitt, Kevin M. Dalton, Derek A. Mendez, Harrison K. Wang, Margaret A. Klureza, Dennis E. Brookner, Jack B. Greisman, David McDonagh, Vukica Šrajer, Nicholas K. Sauter, Aaron S. Brewster, Doeke R. Hekstra. Structural Dynamics, 2024
MatchMaps: non-isomorphous difference maps for X-ray crystallography. Dennis E. Brookner and Doeke R. Hekstra. Journal of Applied Crystallography, 2024
Denoising and iterative phase recovery reveal low-occupancy populations in protein crystals. Alisia Fadini, Virginia Apostolopoulou, Thomas J. Lane, Jasper J. van Thor. Communications Biology, 2025
reciprocalspaceship: a Python library for crystallographic data analysis. Jack B. Greisman, Kevin M. Dalton, Doeke R. Hekstra. Journal of Applied Crystallography, 2021
AlphaFold as a Prior: Experimental Structure Determination Conditioned on a Pretrained Neural Network. Alisia Fadini, Minhuan Li, Airlie J. McCoy, Suresh Banjara, Hiroki Okumura, Eve Napier, Pietro Fontana, Amir R. Khan, Luca Jovine, Thomas C. Terwilliger, Randy J. Read, Doeke R. Hekstra & Mohammed AlQuraishi. Nature Methods, 2026
SFCalculator: connecting deep generative models and crystallography. Minhuan Li, Kevin M. Dalton, Doeke R. Hekstra. bioRxiv (preprint), 2025
The following publications explore, expand upon, or apply RSS packages. If there’s a paper we’re missing, or you’ve recently published a paper using an RSS package, please let us know!
Assessing the applicability of Bayesian inference for merging small molecule microED data. Huanghao Mai, Ariana Peck, Kevin M. Dalton, Lygia Silva de Moraes, Jessica E. Burch, Frédéric Poitevin, Hosea M. Nelson. chemRxiv (preprint), 2024
Resolving DJ-1 glyoxalase catalysis using mix-and-inject serial crystallography at a synchrotron. Kara A. Zielinski and Cole Dolamore, Kevin M. Dalton, Nathan Smith, John Termini, Robert Henning, Vukica Srajer, Doeke R. Hekstra, Lois Pollack, Mark A. Wilson. bioRxiv (preprint), 2024
Scaling and merging time-resolved pink-beam diffraction with variational inference. Kara A. Zielinski, Cole Dolamore, Harrison K. Wang, Robert W. Henning, Mark A. Wilson, Lois Pollack, Vukica Srajer, Doeke R. Hekstra, Kevin M. Dalton. Structural Dynamics, 2024
Perturbative diffraction methods resolve a conformational switch that facilitates a two-step enzymatic mechanism. Jack B. Greisman, Kevin M. Dalton, Dennis E. Brookner, Margaret A. Klureza, Candice J. Sheehan, In-Sik Kim, Robert W. Henning, Silvia Russi, Doeke R. Hekstra. PNAS, 2024
Emerging Time-Resolved X-Ray Diffraction Approaches for Protein Dynamics. Doeke R. Hekstra. Annu. Rev. Biophys., 2023
Correcting systematic errors in diffraction data with modern scaling algorithms. Luis A. Aldama and Kevin M. Dalton, Doeke R. Hekstra. Acta Crystallographica D, 2023
Online Inference of Structure Factor Amplitudes for Serial X-ray Crystallography. Kevin M. Dalton and Doeke R. Hekstra. Machine Learning for Structural Biology Workshop, NeurIPS 2022
Native SAD phasing at room temperature. Jack B. Greisman, Kevin M. Dalton, Candice J. Sheehan, Margaret A. Klureza, Igor Kurinov, Doeke R. Hekstra. Acta Crystallographica D, 2022