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The applied restraints are slightly different for each refinement, and the refined models therefore differ slightly where the bond lengths are influenced by the tautomeric form.
For a starting model (the same starting model was used for each refinement), we used the model refined at 4 Å-resolution, but then set all the B-factors to 100 Å and randomly displaced all the atoms of the structure by a distance with a mean coordinate error of 0.5 Å using phenix.pdbtools (introducing severe distortions in the structure).
For each refinement, in addition to calculating the FSC between the refined model and the map it was refined against (the FSCwork, red curves in Figure S3), we also calculated a cross-validated FSC between the refined model and the other half map (the FSCtest curve green in Figure S3).
Results in the guided navigation column are ranked and generated dynamically, according to how many results there are for any given field (a number in parentheses tells you how many results there are for each refinement).
While wa is optimized internally by CNS, the wHINT term was optimized (vide infra) for each refinement by identifying the value producing the lowest Rfree.
The value of Ef for each refinement was within the energy range of (−5) to 5 eV.
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This approach avoids the exhaustive argmax computations to obtain the t for bisection at each refinement step.
REFMAC5 [43] was used for refinement of the data and after each refinement cycle model building was performed in COOT.
For each pavement structure, a core was extracted from one of the test points to provide calibration data of each testing device for data refinement.
The initial orientation assignments to the (70S-P, E) map were chosen as starting point for refinement of each class.
The optimal weights were then used for the final refinement of each subunit against a reconstruction from all particles.
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Justyna Jupowicz-Kozak
CEO of Professional Science Editing for Scientists @ prosciediting.com