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![[Figure 1]](tz5104fig1mag.jpg)
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Figure 1
Identification of ice in the deposited structure factors of PDB entry 4h3w. (a) The 2D diffraction pattern and azimuthally averaged 1D background suggest that the ice is primarily stacking-disordered, Isd. The resolution ranges examined for structure-factor biasing using our Ice Contamination Score, corresponding to shared peak positions for hexagonal ice Ih, cubic ice Ic and stacking-disordered ice Isd, are indicated by darker vertical shading. The resolution ranges examined to establish whether hexagonal ice is present, corresponding to Ih peak positions that are absent from Ic and that are strongly suppressed in Isd for typical cubic/hexagonal stacking fractions, are indicated by lighter vertical shading. In both cases, the shaded regions represent the interpolation range; the regions marked by vertically stacked horizontal lines represent the range searched for evidence of ice contamination. (b) Measured diffraction-peak intensities integrated by XDS from PDB entry 4h3w at T = 100 K. The red line shows the average Iobs value in bins of width 0.0025 Å−1. The green line shows the mean intensities calculated from coarser bins and then interpolated between bins and through the dark vertically shaded regions. (c) Ice Finder, Depletion and Observation Scores calculated for this data set. |
![[Figure 1]](tz5104fig1.jpg)
 | STRUCTURAL BIOLOGY |
ISSN: 2059-7983
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