ArticleActa crystallographica. Section D, Structural biology2018
Improving signal strength in serial crystallography with DIALS geometry refinement.
Article in Acta crystallographica. Section D, Structural biology, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 56 papers.
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56 citing papers in PubMed.
- Analysing the significance of small conformational changes and low occupancy states in serial crystallographic data.FEBS open bio · 2026Article
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- Tracking the redox reaction of the iron enzyme ribonucleotide reductase using continuous SerialED and SFX.Structure (London, England : 1993) · 2026Article
- Computational methods for automated center determination in electron diffraction patterns.Journal of applied crystallography · 2026Article
- Detector alignment for X-ray crystallography usingJournal of applied crystallography · 2026Article
- Structural basis of the promiscuity of the unusual Fe(II) and 2-oxoglutarate dependent human aspartate/asparagine-β-hydroxylase.Nature communications · 2026Article
- Can ferric-oxyl excited states explain elongated iron-oxygen bonds in heme peroxidase catalytic intermediates?Nature communications · 2026Article
- Sensitive detection of structural dynamics using a statistical framework for comparative crystallography.Science advances · 2025Article
- Reuniting crystallography with real space: Ab initio structure elucidation with 4D-STEM.Proceedings of the National Academy of Sciences of the United States of America · 2025Article
- Serial-femtosecond crystallography reveals how a phytochrome variant couples chromophore and protein structural changes.Science advances · 2025Article
- Superstructure Formation through Coupled Anion and Cation Ordering in Cu-Substituted Lead Oxyapatites.Chemistry of materials : a publication of the American Chemical Society · 2025Article
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- Robust error calibration for serial crystallography.Acta crystallographica. Section D, Structural biology · 2025Article
- Unit-cell parameters determination from a set of independent electron diffraction zonal patterns.Acta crystallographica. Section A, Foundations and advances · 2025Article
- Laue-DIALS: Open-source software for polychromatic x-ray diffraction data.Structural dynamics (Melville, N.Y.) · 2024Article
- A snapshot love story: what serial crystallography has done and will do for us.Acta crystallographica. Section D, Structural biology · 2024Review
- Laue-DIALS: open-source software for polychromatic X-ray diffraction data.bioRxiv : the preprint server for biology · 2024Article
- Sensitive Detection of Structural Differences using a Statistical Framework for Comparative Crystallography.bioRxiv : the preprint server for biology · 2024Article
- 3D Nanocrystallography and the Imperfect Molecular Lattice.Annual review of physical chemistry · 2024Review
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10 authors.
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Abstract
The DIALS diffraction-modeling software package has been applied to serial crystallography data. Diffraction modeling is an exercise in determining the experimental parameters, such as incident beam wavelength, crystal unit cell and orientation, and detector geometry, that are most consistent with the observed positions of Bragg spots. These parameters can be refined by nonlinear least-squares fitting. In previous work, it has been challenging to refine both the positions of the sensors (metrology) on multipanel imaging detectors such as the CSPAD and the orientations of all of the crystals studied. Since the optimal models for metrology and crystal orientation are interdependent, alternate cycles of panel refinement and crystal refinement have been required. To simplify the process, a sparse linear algebra technique for solving the normal equations was implemented, allowing the detector panels to be refined simultaneously against the diffraction from thousands of crystals with excellent computational performance. Separately, it is shown how to refine the metrology of a second CSPAD detector, positioned at a distance of 2.5 m from the crystal, used for recording low-angle reflections. With the ability to jointly refine the detector position against the ensemble of all crystals used for structure determination, it is shown that ensemble refinement greatly reduces the apparent nonisomorphism that is often observed in the unit-cell distributions from still-shot serial crystallography. In addition, it is shown that batching the images by timestamp and re-refining the detector position can realistically model small, time-dependent variations in detector position relative to the sample, and thereby improve the integrated structure-factor intensity signal and heavy-atom anomalous peak heights.
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