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After customizing the refinement parameter for these sections, the rotated maps were interpreted using these refined models fitted as rigid bodies.
Data collected from small (<1 mm3) single crystal reference samples at the single crystal instrument TOPAZ provide results with low values of the refinement parameter Rw(F).
Thus, SPThres is a performance refinement parameter.
Four steps are executed in sequence: spotfinding (the identification of bright X-ray diffraction spots), indexing (the determination of the initial lattice model), refinement (parameter optimization for the lattice model), and integration (best-fit intensity modeling for individual Bragg spots).
In cases where there were contigs with a very low percentage of mapped sequence, we ran the "move contig" process with the "iterative refinement" parameter to improve alignment accuracy, while maintaining contig integrity and locational assignment.
One possibility is to look at the B-factor, which is a refinement parameter during structure elucidation (giving the uncertainty about the position of atoms due to thermal vibrations and static disorder), but this factor depends highly on the data resolution and structural environment (e.g. POMs can drastically influence this value) [109].
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Here, the other refinement parameters were refined.
The model was refined in stages by CNS 1.1; the refinement parameters are included in Table 1.
Table 1: Data collection, refinement parameters and model statistics.
A technique to determine refinement parameters accurately is needed for the Rietveld method.
The data collection, refinement parameters and model statistics are summarized in Table 1.
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