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The combination of these capabilities allows users to improve their analysis and optimization capabilities, productivity during the refinement process, and confidence in verification.
In order to explain this handedness discrepancy, various 3D reconstructions using different reference volumes were carried out showing that the choice of the first volume was the keystone during the refinement process.
Another modification of the proposed algorithm is that early termination in the diamond search is not allowed in either the zonal search or during the refinement process such that all possible search points are examined.
Weights were also optimized during the refinement process.
The H atoms were calculated geometrically and a riding model was applied during the refinement process.
At various points during the refinement process, the phases were recalculated with the newly modeled sites using PHASER and including the improved model (Read and McCoy, 2011).
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Translation/Libration/Screw refinement and non-crystallographic symmetry restraints were used in the refinement process.42 Data in the interval 50.00 1.90 Å resolution was used and at the end of the refinement the R-value was 0.167 Rfree=0.2133) for all reflections.
This BSS is also used in the refinement process.
Furthermore it can provide a theoretical foundation for the justification of refinement strategies and help to design the refinement process.
TLS refinement was included in the last steps of the refinement process.
The refinement process starts by setting r equal to.
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