Raw X-ray diffraction data for tetrahydroalstonine synthase 1 (THAS1)

Refined structure and processed 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). Two datasets are available, both taken from the same crystal. 

Space group: P21212

Cell parameters: 102.41  112.31   57.11   90.00   90.00   90.00

Dataset 1 - used to solve and refine the structure described in the above PDB entry

The high-resolution native dataset consists of 3000 x 0.15° images recorded at a wavelength of 0.9000 Å with a detector distance of 186.6 mm giving a resolution of 1.1 Å at the edge of the largest inscribed circle on the detector. Only images 1-2500 were used for the published structure.

Dataset 2 – collected for use as a SAD phasing tutorial dataset

The zinc K edge dataset consists of 3000 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.

The dataset is split into two tar files. The first contains only images 1-800, but this 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:

>THAS1
GPAMASKSPSEEVYPVKAFGLAAKDSSGLFSPFNFSRRATGEHDVQLKVLYCGTCQYDREMSKNKFGFTSYPYVLGHEIVGEVTEVGSKVQKFKVGDKVGVASIIETCGKCEMCTNEVENYCPEAGSIDSNYGACSNIAVINENFVIRWPENLPLDSGVPLLCAGITAYSPMKRYGLDKPGKRIGIAGLGGLGHVALRFAKAFGAKVTVISSSLKKKREAFEKFGADSFLVSSNPEEMQGAAGTLDGIIDTIPGNHSLEPLLALLKPLGKLIILGAPEMPFEVPAPSLLMGGKVMAASTAGSMKEIQEMIEFAAEHNIVADVEVISIDYVNTAMERLDNSDVRYRFVIDIGNTLKSN