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Figure 5
Upper and middle rows: The multi-data-set Rietveld refinement for HEWL samples at pH 6.23, pH 5.73, pH 4.80 and pH 3.83 and crystallized at 277 K. The dashed black, red and lower black lines represent the experimental, calculated and difference curves, respectively. The vertical bars mark Bragg-reflection positions and the insets show magnifications of a short region of the data. Background intensity has been subtracted for clarity. Lower left: Effective completeness for the powder diffraction data at a 1σ level (Basso et al., 2005BB4) where red circles represent a single powder pattern, blue triangles are the combined fit to four patterns and the green squares show the maximum completeness attainable in this case, which is less than 100% because of systematic overlaps due to the tetragonal symmetry (and ignoring Friedel pairs which are assumed to be equivalent). The dotted lines are guides to the eye. Lower middle: Electrostatic potential representation of the refined conformation of tetragonal HEWL, in total seven helices and three strands were observed, this figure was generated using PYMOL (DeLano, 2004BB15). Lower right: Ramachandran plot for main-chain torsion angles (ϕ,ψ). Glycine residues are represented by triangles. Of the 113 non-proline, non-glycine residues in HEWL, 94 are in the most favoured regions (A, B, L, red); the rest (19) are in the additionally allowed regions (a, b, l, p, yellow).

ISSN: 2053-2733
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