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The X-ray data for pole figure construction were collected for selected reflections.
Before structural refinements, 5% randomly selected reflections were set aside for calculating Rfree as a monitor [ 11].
d Rcryst = (Σhkl || Fobs hkl)| - |Fcalc hkl)||)/Σhkl| Fobs hkl)|; Rfree is calculated in an identical manner using 5% of randomly selected reflections.
a R m e r g e = ∑ h k l ∑ i I h k l, i - I h k l ¯ ∑ h k l ∑ i I h k l, i b R w o r k = ∑ h k l F o b s - F c a l c ∑ h k l F o b s c R free is calculated as R work but using F obs derived from 5% randomly selected reflections exclude from refinement.
Selected reflections will be added to the collection on this website and may be featured on Columbia College social media.
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At each step in a microcycle, the user can select reflections that are used for post-refinement of a parameter group using the following criteria: resolution range, signal strength (I/ σ(I)), and the Ewald offset correction value.
The pictures were decomposed into images containing selectively the amplitude or phase information associated to selected Bragg reflections.
Five percent of randomly selected observed reflections were kept aside for the cross-validation.
The variance of these values depends upon many factors, including the mass absorption coefficient of the fiber types as compared to talc and selected diagnostic reflections and their relative intensities.
Clearly, for PFP/graphene, we find a strong intensity modulation with 12 equidistant maxima for three selected strong PFP reflections [(−111), (100), and the strong in-plane reflection (11 3–1)], which exhibit an angular relation in φ that perfectly agrees with the PSP unit cell determined above.
R = Σ|F obs − F calc |/Σ Fobs, where F calc is the calculated protein structure factor from the atomic model (R free was calculated with 5% of the reflections selected).
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