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![[Figure 5]](ei5112fig5mag.jpg)
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Figure 5
Results of matchmaps.mr for DHFR data from different space groups. A variant of MatchMaps (implemented in the command line as matchmaps.mr) can be used to compute difference maps between two crystallographic data sets in entirely different space groups. (a) An overlay of structural models of DHFR in space group P212121 (PDB ID 1rx1, blue cartoon) and space group C2 (PDB ID 1ra1, red cartoon), along with the respective unit cells for each. (b) Alignment of the structures in P212121 and C2 shows the global agreement of the structures. Structural differences are localized to the active site (boxed regions, P212121 structure in red, C2 structure in blue) and are known to result from differences in crystal packing. (c) A close-up on residues 17–24. The MatchMaps positive (blue) and negative (red) difference densities clearly correspond to the refined structural coordinates for the P212121 (red) and C2 (blue) models. Remarkably, the positive difference density is strong and clearly corresponds to the C2 structure, despite the C2 structure never being used in the creation of the map. (d) A close-up on the hydrogen bond between residues Ser148 and Asn23, which is only present in the C2 crystal form (blue sticks). The MatchMaps (positive) difference density clearly indicates the hydrogen-bond-capable conformation. |
![[Figure 5]](ei5112fig5.jpg)
 | JOURNAL OF APPLIED CRYSTALLOGRAPHY |
ISSN: 1600-5767
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