Journal:Acta Cryst D:S2059798319000214
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Furthermore, it is illustrated that there is a clear data multiplicity threshold value for success and failure in phasing and how adding further data does not significantly affect substructure solution and model building. The multiplicity threshold for successful phasing appeared, in fact, to be around five, independent of the combination of datasets (runs) used. This value can be reduced to about half through SIRAS by exploiting the isomorphous differences with a second native dataset reaching a successful multiplicity value of less than three. | Furthermore, it is illustrated that there is a clear data multiplicity threshold value for success and failure in phasing and how adding further data does not significantly affect substructure solution and model building. The multiplicity threshold for successful phasing appeared, in fact, to be around five, independent of the combination of datasets (runs) used. This value can be reduced to about half through SIRAS by exploiting the isomorphous differences with a second native dataset reaching a successful multiplicity value of less than three. | ||
To our knowledge, this is the only structure present in the PDB which has been solved in-house, through remote SAD, in space group P1 and using one crystal only. All the raw data used, deriving from the different orientations (runs), have been deposited to Zenodo (DOI 10.5281/zenodo.2531553)<ref>doi 10.5281/zenodo.2531553</ref> both for educational purposes and to enable other crystallographers to improve methods for data processing and structure solution and thus to benefit from these findings. | To our knowledge, this is the only structure present in the PDB which has been solved in-house, through remote SAD, in space group P1 and using one crystal only. All the raw data used, deriving from the different orientations (runs), have been deposited to Zenodo (DOI 10.5281/zenodo.2531553)<ref>doi 10.5281/zenodo.2531553</ref> both for educational purposes and to enable other crystallographers to improve methods for data processing and structure solution and thus to benefit from these findings. | ||
| - | At the time of structure solution coordinates and structure factors were deposited and released in the Protein Data Bank under the accession codes | + | At the time of structure solution coordinates and structure factors were deposited and released in the Protein Data Bank under the accession codes [[5oli]] (for the in-house I3C derivative) and [[6esr]] (for the higher resolution synchrotron structure); at the time of writing the manuscript both entries have been re-refined in order to optimize model quality and statistics and so they have been superseded by [[6qe4]] and [[6qe3]] respectively. |
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