MeshAndCollect: an automated multi-crystal data-collection workflow for synchrotron macromolecular crystallography beamlines

Zander, U.; Bourenkov, G.; Popov, A.N.; de Sanctis, D.; Svensson, O.; McCarthy, A.A.; Round, E.; Gordeliy, V.; Mueller-Dieckmann, C.; Leonard, G.A.

doi:10.1107/S1399004715017927

Figure 6
Multi-crystal data collection and SAD structure solution from crystals of thermolysin. (a) The sample holder mounted on ID23-1 immediately before launching the MeshAndCollect workflow. (b) The heat map after an initial mesh scan of the sample clearly shows the size and disposition of the crystals contained on the sample holder. (c) Dendrogram based on HCA of CC_I(i, j) values produced by XSCALE. (d) A plot of CC_all versus CC_weak from SHELXD/HKL2MAP for trial substructures, clearly indicating successful substructure solution. (e) Detail of the final 2mF_obs − DF_calc, α_calc electron-density map at the end of the refinement procedure (contoured at 1.5 × r.m.s; amino-acid residues in ball-and-stick representation). (f) Detail showing both anomalous difference map (ΔF_ano, α_calc + 90°) peaks (purple chicken wire) around the catalytic Zn²⁺ ion (grey sphere) and three Ca²⁺ ions (yellow spheres) and OMIT difference density (mF_obs − DF_calc, α_calc, green chicken wire) in the region of a Val-Lys dipeptide found bound in the active site. The OMIT difference density is contoured at 3 × r.m.s. and the anomalous difference density at 4.5 × r.m.s.

BIOLOGICAL
CRYSTALLOGRAPHY

ISSN: 1399-0047

Volume 71| Part 11| October 2015| Pages 2328-2343

doi:10.1107/S1399004715017927

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