This readme file was generated on [2025-02-11] by [A. Student] GENERAL INFORMATION Title of Dataset: A dataset of an extracted 2-Å diffraction pattern from crystallised DAGLβ Author/Principal Investigator Information Name: A. Supervisor ORCID:0000-0000-0000-0000 Institution: University of Basingstoke Address: Physical Sciences Building, 314 University Ave., University of Basingstoke, BI98 23G Email: asupervisor@basingstoke.ac.uk Author/Associate or Co-investigator Information Name: A. Technician ORCID:0000-0000-0000-0001 Institution: University of Basingstoke Address: Physical Sciences Building, 314 University Ave., University of Basingstoke, BI98 23G Email: astudent@basingstoke.ac.uk Author/Alternate Contact Information Name: A. Student ORCID:0000-0000-0000-0002 Institution: University of Basingstoke Address: Physical Sciences Building, 314 University Ave., University of Basingstoke, BI98 23G Email: astudent@basingstoke.ac.uk Date of data collection: 2024-11-27 Geographic location of data collection: Beamline I04 MX, Diamond Light Source, Harwell Science Park Information about funding sources that supported the collection of the data: Funding for the data collection is from grant EPSRC/XXX which funded the PhD of A. Student SHARING/ACCESS INFORMATION Licenses/restrictions placed on the data: CC-BY-4.0 Links to publications that cite or use the data: 10.1234/fake.doi.56789 Links to other publicly accessible locations of the data: https://eprints.soton.ac.uk/9837y89-3837899/ Links/relationships to ancillary data sets: Data showing T1/T2 relaxation data for each amino acid in the same molecule (10.12345/nmrxiv.relax.67890) Was data derived from another source? If yes, list source(s): Recommended citation for this dataset: Supervisor A et al 2024 High-Resolution (2 Å) Structure of DAGLβ Reveals C-Terminal Flexibility for binding to transmembrane proteins to modulate activity in the immune synapse DATA & FILE OVERVIEW File List: AS021_015_20241127_Refined_v4.txt, DAGLB.fasta, AS021_015_20241127_DLSI04_Diffraction.CIF, AS_20240905.bashrc, AS021_015_20241127_Refined_v4_RDplot.tiff Relationship between files, if important: The CIF file describes the data acquisition and crystallisation conditions, the .txt file describes the coordinates in ASCII set using the PDBx/mmCIF syntax, the FASTA file is the polypeptide chain sequence of DAGLB, bashrc shows computational environment, tiff image shows the Ramachandran plot post-refinement Additional related data collected that was not included in the current data package: Data showing T1/T2 relaxation times for each amino acid in the same molecule (10.12345/nmrxiv.relax.67890) Are there multiple versions of the dataset? No If yes, name of file(s) that was updated: Why was the file updated? When was the file updated? METHODOLOGICAL INFORMATION Description of methods used for collection/generation of data: SeMet labelled 26kDa DAGLB was expressed in K12 E. coli cultured in M9 minimal media (10.17504/protocols.io.xxxxxxx). The protein was purified in 0.1M PBS pH 7.0, 150mM NaCl, 10mM DTT. Crystallisation conditions were: 10% (v/v) Glycerol, 0.1 M HEPES (pH 7.5), 1.2 M Ammonium sulfate. The diffraction dataset was collected at the DLS Beamline I04 MX, using the CHOOCH program (v6) to find the experimental values of the anomalous scattering factors, with a data set collected using four wavelengths between 0.9548-1.0678Å . A complete diffraction dataset was collected in a .raw data format; aggregate datasets were not needed. Methods for processing the data: The raw data was indexed and integrated using MOSFLM (v7.0.3) with subsequent scaling and merging using SCALA (v3.3.21), before file conversion using the mtz2sca program (v3.4.2). SHELXC/D/E (v1.6.7) was used for FA calculation and phasing, with COOT/SSM/REFMAC for structure refinement (v4.0.1/v3.1.1/v2.6.2). Instrument- or software-specific information needed to interpret the data: the CCP4 programme suite (DOI: 10.1107/S2059798323003595) Standards and calibration information, if appropriate: https://mmcif.wwpdb.org/ for dictionary used Environmental/experimental conditions: I04 MX Beamline at the Diamond Light Source, Harwell Science Park. Describe any quality-assurance procedures performed on the processed data: SHELXD plot (see above) showing correlation co-efficient as a function of Patterson figure-of-merit. Describe any quality-assurance procedures performed on the analysed data: Ramachandran plot (geometry in cited manuscript), root mean square deviation from the ideal (angles and lengths in cited manuscript), B factors (main chain, side chain, and average in cited manuscript) People involved with sample collection, processing, analysis and/or submission: A. Supervisor, A. Student, A. Technician DATA-SPECIFIC INFORMATION FOR: [AS021_015_20241127_Refined_v4.txt] Number of variables: N/A Number of cases/rows: Coordinates listed for total 326 Carbon, Nitrogen, Oxygen, Selenium atoms Variable List: Coordinates are given in arbitrary units representing xyz space, coordinates are listed in ASCII character set Missing data codes: Specialized formats or other abbreviations used: