Estimating the error in the merged reflection intensities requires a full understanding of all the possible sources of error arising from the measurements. Most diffraction-spot integration methods focus mainly on errors arising from counting statistics for the estimation of uncertainties associated with the reflection intensities. This treatment may be incomplete and partly inadequate. In an attempt to fully understand and identify all the contributions to these errors, three methods are examined for the correction of estimated errors of reflection intensities in electron diffraction data. For a direct comparison, the three methods are applied to a set of organic and inorganic test cases. It is demonstrated that applying the corrections of a specific model that include terms dependent on the original uncertainty and the largest intensity of the symmetry-related reflections improves the overall structure quality of the given data set and improves the final Rall factor. This error model is implemented in the data reduction software PETS2.

Institute of Physics of the Czech Academy of Sciences Prague Czech Republic

University of Bremen Bremen Germany

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Abrahams, S. C. & Keve, E. T. (1971). Acta Cryst. A27, 157–165.

Blessing, R. H. (1997). J. Appl. Cryst. 30, 421–426.

Brewster, A. S., Bhowmick, A., Bolotovsky, R., Mendez, D., Zwart, P. H. & Sauter, N. K. (2019). Acta Cryst. D75, 959–968. PubMed PMC

Bruhn, J. F., Scapin, G., Cheng, A., Mercado, B. Q., Waterman, D. G., Ganesh, T., Dallakyan, S., Read, B. N., Nieusma, T., Lucier, K. W., Mayer, M. L., Chiang, N. J., Poweleit, N., McGilvray, P. T., Wilson, T. S., Mashore, M., Hennessy, C., Thomson, S., Wang, B., Potter, C. S. & Carragher, B. (2021). Front. Mol. Biosci. 8, 648603. PubMed PMC

Capitelli, F. & Derebe, M. (2007). J. Chem. Crystallogr. 37, 583–586.

Diamond, R. (1969). Acta Cryst. A25, 43–55. PubMed

Evans, P. (2006). Acta Cryst. D62, 72–82. PubMed

Evans, P. R. (2011). Acta Cryst. D67, 282–292. PubMed PMC

Howell, P. L. & Smith, G. D. (1992). J. Appl. Cryst. 25, 81–86.

Kabsch, W. (2010). Acta Cryst. D66, 125–132. PubMed PMC

King, M. D., Buchanan, W. D. & Korter, T. M. (2011). J. Pharm. Sci. 100, 1116–1129. PubMed

Kolb, U., Gorelik, T., Kübel, C., Otten, M. T. & Hubert, D. (2007). Ultramicroscopy, 107, 507–513. PubMed

Leslie, A. G. W. (1999). Acta Cryst. D55, 1696–1702. PubMed

Mugnaioli, E., Gorelik, T. & Kolb, U. (2009). Ultramicroscopy, 109, 758–765. PubMed

Nannenga, B. L., Shi, D., Leslie, A. G. & Gonen, T. (2014). Nat. Methods, 11, 927–930. PubMed PMC

Nederlof, I., van Genderen, E., Li, Y.-W. & Abrahams, J. P. (2013). Acta Cryst. D69, 1223–1230. PubMed PMC

Palatinus, L., Brázda, P., Jelínek, M., Hrdá, J., Steciuk, G. & Klementová, M. (2019). Acta Cryst. B75, 512–522. PubMed

Palatinus, L. & Chapuis, G. (2007). J. Appl. Cryst. 40, 786–790.

Palatinus, L., Corrêa, C. A., Steciuk, G., Jacob, D., Roussel, P., Boullay, P., Klementová, M., Gemmi, M., Kopeček, J., Domeneghetti, M. C., Cámara, F. & Petříček, V. (2015). Acta Cryst. B71, 740–751. PubMed

Palatinus, L., Petříček, V. & Corrêa, C. A. (2015). Acta Cryst. A71, 235–244. PubMed

Parsons, S., Flack, H. D. & Wagner, T. (2013). Acta Cryst. B69, 249–259. PubMed PMC

Petříček, V., Palatinus, L., Plášil, J. & Duşek, M. (2023). Z. Kristallogr. Cryst. Mater. https://doi.org/10.1515/zkri-2023-0005.

Rossmann, M. G., Leslie, A. G. W., Abdel-Meguid, S. S. & Tsukihara, T. (1979). J. Appl. Cryst. 12, 570–581.

Schwarzenbach, D., Abrahams, S. C., Flack, H. D., Gonschorek, W., Hahn, Th., Huml, K., Marsh, R. E., Prince, E., Robertson, B. E., Rollett, J. S. & Wilson, A. J. C. (1989). Acta Cryst. A45, 63–75.

Tukey, J. W. (1977). Exploratory Data Analysis. Reading, MA: Addison-Wesley.

Wang, Y., Takki, S., Cheung, O., Xu, H., Wan, W., Öhrström, L. & Inge, A. K. (2017). Chem. Commun. 53, 7018–7021. PubMed

Waterman, D. & Evans, G. (2010). J. Appl. Cryst. 43, 1356–1371. PubMed PMC

Zhang, D., Oleynikov, P., Hovmöller, S. & Zou, X. (2010). Z. Kristallogr. 225, 94–102.