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Figure 2
Workflow of predicted_model mode. ARCIMBOLDO_SHREDDER treats predicted models irrespective of their origin, annotating them with ALEPH for further decomposition. It performs a preliminary assessment of the input PDB entry to establish through the CC calculated by SHELXE whether it already constitutes a nearly complete solution or whether Phaser easily renders one. A solution will be shredded into fragments but unnecessary phasing steps will be skipped up to the start of verification. Otherwise, fragment location and assessment will take place as within the usual ARCIMBOLDO_SHREDDER workflow. In multimeric structures, placement of more than one monomer through the multicopy mode could be necessary to reach a complete solution. Solutions are rated by Phaser LLG and translation Z-score, SHELXE CC and consistency. If few or marginal solutions are obtained, their combination in ALIXE and expansion with SHELXE will proceed as in ARCIMBOLDO_SHREDDER. If discrimination is clear or the model provided already constitutes a solution, expansion will be performed enforcing systematic elimination of the starting models to free the structure determination from bias. All fragments will be subjected to expansion, masking the map in the region of the original model and rendering traces exclusively outside this area. All traces will be combined in reciprocal space and the new map will be iteratively modified and traced.

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ISSN: 2059-7983
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