A procedure for joint refinement of macromolecular structures with X‐ray and neutron diffraction data from single crystals

By A. Wlodawer, W. Hendrickson. 1982

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Macromolecular structure determination using X-rays, neutrons and electrons: recent developments in Phenix (2019, methodology): “…called joint X-ray and neutron refinement (joint XN refinement), ameliorates the data-to-parameters ratio by increasing the amount of experimental data used in refinement, leading to more complete and accurate models (Coppens, 1967; Orpen et al., 1978; Wlodawer, 1980; Wlodawer & Hendrickson, 1982).”
Towards automated crystallographic structure refinement with phenix.refine (2012, methodology): “When joint refinement is performed using both X-ray and neutron data (Coppens et al., 1981; Wlodawer & Hendrickson, 1981, 1982; Adams et al., 2009; Afonine, Mustyakimov et al., 2010), it is important to ensure that the cross-validation reflections are consistent between data sets.”
Evaluation of models determined by neutron diffraction and proposed improvements to their validation and deposition (2018, background): “…low signal to noise and the increased number of parameters, the concept of joint X-ray and neutron refinement (hereafter referred to as joint XN refinement) was introduced (Coppens, 1967; Orpen et al., 1978; Wlodawer, 1980; Wlodawer & Hendrickson, 1982; Adams et al., 2009; Afonine et al., 2010).”
Generalized X-ray and neutron crystallographic analysis: more accurate and complete structures for biological macromolecules (2009, methodology): “These two limitations can be overcome by using the approach, first applied to proteins by Wlodawer & Hendrickson (1981, 1982), of using both X-ray and neutron data together in a joint (XN) least-squares refinement procedure.”
Joint X-ray and neutron refinement with phenix.refine. (2010, methodology): “This concept was pioneered in the field of small-molecule crystallography (Coppens et al., 1981) and was subsequently applied to macromolecules (Wlodawer & Hendrickson, 1982; Wlodawer & Sjölin, 1982; Wlodawer et al., 1989); it has more recently been performed with the modified version of CNS, nCNS…”