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The value of Ef for each refinement was within the energy range of (−5) to 5 eV.
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Each ensemble refinement was repeated three times using a different random number to generate the initial atomic velocities.
An additional Rietveld refinement of the oxygen occupancies in each finalized Rietveld refinement was performed to examine the validity of this concept.
Each cycle of refinement was followed by manual inspection of the electron density maps using the program O (21).
Each cycle of refinement was accompanied by manual rebuilding using the program COOT (Emsley et al., 2010).
Finally, TLS [ 32] refinement was carried out using two groups, one for each TRAP ring.
Structure refinement was carried out using REFMAC5 with TLS refinement [39], with each chain being defined as a separate group.
Its refinement was admired.
This refinement was what was needed.
TLS refinement was introduced in the final refinement rounds49.
Refinement was completed with Phenix.refine and Coot80.
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