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The model building and structure refinement were conducted using the programs Coot and Phenix, respectively51,52.
All stages of weighted full-matrix least-squares refinement were conducted using F o 2 data with the SHELXTL software package.
Initial structure solution and refinement were conducted using in-house diffraction data collected with Cu Kα radiation.
Model building was performed using COOT (37) and rounds of refinement were conducted using Crystallography NMR System (CNS) (38).
Subsequent rounds of model building and refinement were conducted in Coot and PHENIX, respectively, yielding Rcrys and Rfree values of 17.7 and 21.1%, respectively.
The model was built using Coot, and subsequent rounds of refinement were conducted in PHENIX, yielding Rcrys and Rfree values of 20.2 and 23.8%, respectively, for the P212121 crystal and 16.7 and 19.2%, respectively, for the P21 crystal.
Similar(54)
The final 3D refinement was conducted on 98,155 particles with the gold-standard Fourier shell correlation (FSC) method (Scheres and Chen, 2012).
In order to achieve this, Bona et al. employ the h-adaptation technique [5, 6]: a spatial translation is used to keep the blow-up peak appearing near the fixed point (x=0.5) and local mesh refinement is conducted recursively right around this point.
Refinement was conducted using the PHENIX package [24].
Refinement was conducted by means of CNS [76] and Turbo FRODO [77] programs.
Therefore, subsequent structural refinement was conducted in space group P21.
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