ArticleProceedings of the National Academy of Sciences of the United States of America2015
New method to compute Rcomplete enables maximum likelihood refinement for small datasets.
Article in Proceedings of the National Academy of Sciences of the United States of America, 2015. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 19 papers.
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Who cites it
19 citing papers in PubMed.
- Article
- Modes and model building in SHELXE.Acta crystallographica. Section D, Structural biology · 2024Article
- Article
- Article
- PAIREF: paired refinement also for Phenix users.Acta crystallographica. Section F, Structural biology communications · 2021Article
- A trimethoprim derivative impedes antibiotic resistance evolution.Nature communications · 2021Article
- Paired refinement under the control ofIUCrJ · 2020Article
- Experimental Phasing of MicroED Data Using Radiation Damage.Structure (London, England : 1993) · 2020Article
- Selective coordination of three transition metal ions within a coiled-coil peptide scaffold.Chemical science · 2019Article
- Article
- Aspherical scattering factors for SHELXL - model, implementation and application.Acta crystallographica. Section A, Foundations and advances · 2019Article
- Reducing dynamical electron scattering reveals hydrogen atoms.Acta crystallographica. Section A, Foundations and advances · 2019Article
- Ab initio structure determination of nanocrystals of organic pharmaceutical compounds by electron diffraction at room temperature using a Timepix quantum area direct electron detector. Corrigendum.Acta crystallographica. Section A, Foundations and advances · 2018Article
- Electron diffraction data processing with DIALS.Acta crystallographica. Section D, Structural biology · 2018Article
- Article
- Protein structure determination by electron diffraction using a single three-dimensional nanocrystal.Acta crystallographica. Section D, Structural biology · 2017Article
- Article
- Ab initio structure determination of nanocrystals of organic pharmaceutical compounds by electron diffraction at room temperature using a Timepix quantum area direct electron detector.Acta crystallographica. Section A, Foundations and advances · 2016Article
- Determinants of ligand binding and catalytic activity in the myelin enzyme 2',3'-cyclic nucleotide 3'-phosphodiesterase.Scientific reports · 2015Article
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2 authors.
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Abstract
The crystallographic reliability index [Formula: see text] is based on a method proposed more than two decades ago. Because its calculation is computationally expensive its use did not spread into the crystallographic community in favor of the cross-validation method known as [Formula: see text]. The importance of [Formula: see text] has grown beyond a pure validation tool. However, its application requires a sufficiently large dataset. In this work we assess the reliability of [Formula: see text] and we compare it with k-fold cross-validation, bootstrapping, and jackknifing. As opposed to proper cross-validation as realized with [Formula: see text], [Formula: see text] relies on a method of reducing bias from the structural model. We compare two different methods reducing model bias and question the widely spread notion that random parameter shifts are required for this purpose. We show that [Formula: see text] has as little statistical bias as [Formula: see text] with the benefit of a much smaller variance. Because the calculation of [Formula: see text] is based on the entire dataset instead of a small subset, it allows the estimation of maximum likelihood parameters even for small datasets. [Formula: see text] enables maximum likelihood-based refinement to be extended to virtually all areas of crystallographic structure determination including high-pressure studies, neutron diffraction studies, and datasets from free electron lasers.
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