Raw X-ray diffraction data for tetrahydroalstonine synthase 1 (THAS1) - Zn SAD dataset for CCP4 data processing tutorial

Refined THAS1 structure and processed high resolution dataset is available from PDB accession 5FI3 PDB DOI: https://doi.org/10.2210/pdb5FI3/pdb Structure described in Stavrinides et al. 2016 Publication DOI: DOI: https://doi.org/10.1038/ncomms12116 Data collected at 100 K on beamline I04 at Diamond Light Source (UK) on 2014-05-02 using a Pilatus 6M detector (Dectris). Space group: P21212 Cell parameters: 102.41 112.31 57.11 90.00 90.00 90.00 The previous zenodo deposition (https://www.doi.org/10.5281/zenodo.14541394) contained two datasets. This version contains only images 1-800 of the second dataset, which was collected for use as a SAD phasing tutorial dataset (and is not the same dataset as that used for the PDB deposition above). Note that the tar files in the original zenodo deposition were "contaminated" with hidden files that caused issues with processing the data in some instances. Details: This zinc K edge dataset consists of 800 x 0.15° images recorded at a wavelength of 1.2820 Å with a detector distance of 172.1 mm giving a resolution of 1.5 Å at the edge of the largest inscribed circle on the detector. Whilst this is not the full dataset, it gives sufficient data to quickly solve the structure by either molecular replacement or by SAD phasing using the very strong anomalous signal from the intrinsic zinc ions. In addition to zinc, the structure also contains NADPH, ethylene glycol and examples of both proline and non-proline cis-peptides, and thus provides several “interesting” features for model building and refinement. Amino acid sequence: >THAS1GPAMASKSPSEEVYPVKAFGLAAKDSSGLFSPFNFSRRATGEHDVQLKVLYCGTCQYDREMSKNKFGFTSYPYVLGHEIVGEVTEVGSKVQKFKVGDKVGVASIIETCGKCEMCTNEVENYCPEAGSIDSNYGACSNIAVINENFVIRWPENLPLDSGVPLLCAGITAYSPMKRYGLDKPGKRIGIAGLGGLGHVALRFAKAFGAKVTVISSSLKKKREAFEKFGADSFLVSSNPEEMQGAAGTLDGIIDTIPGNHSLEPLLALLKPLGKLIILGAPEMPFEVPAPSLLMGGKVMAASTAGSMKEIQEMIEFAAEHNIVADVEVISIDYVNTAMERLDNSDVRYRFVIDIGNTLKSN