If you’re making use of any RSS packages, amazing! Please cite them as follows:
Sensitive detection of structural differences 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
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
AlphaFold as a Prior: Experimental Structure Determination Conditioned on a Pretrained Neural Network. Alisia Fadini, Minhuan Li, Airlie J. McCoy, Thomas C. Terwilliger, Randy J. Read, Doeke Hekstra, Mohammed AlQuraishi. bioRxiv (preprint), 2025
SFCalculator: connecting deep generative models and crystallography. Minhuan Li, Kevin M. Dalton, Doeke R. Hekstra. bioRxiv (preprint), 2025
A unifying Bayesian framework for merging X-ray diffraction data. Kevin M. Dalton, Jack B. Greisman, Doeke R. Hekstra. Nature Communications, 2022
MatchMaps: non-isomorphous difference maps for X-ray crystallography. Dennis E. Brookner and Doeke R. Hekstra. Journal of Applied Crystallography, 2024
Laue-DIALS: open-source software for polychromatic X-ray diffraction data. Rick A. Hewitt, Kevin M. Dalton, Derek 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
reciprocalspaceship: a Python library for crystallographic data analysis. Jack B. Greisman, Kevin M. Dalton, Doeke R. Hekstra. Journal of Applied Crystallography, 2021
ABISMAL Repository. Kevin M. Dalton, Huanghao Doris Mai, Doeke R. Hekstra. GitHub, 2025
RS-Booster Repository. 1 / Astronauts. GitHub, 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-I 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 Laue data 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