Experimental data for PanDDA analysis of human JMJD1B

The repository contains processed data from the entire crystallographic fragment screen of human JMJD1B at the XChem facility of Diamond Light Source beamline I04-1 (JMJD1BA_XChem_screen.tar.bz2). Additionally, metadata about the experiment can be found in the <em>mainTable</em> of the corresponding SQLite database file (JMJD1BA_XChem_screen.sqlite). All identified ligand-bound structures were deposited in the Protein Data Bank under Group ID <strong>G_1002146. </strong>All structures necessary to reproduce the deposited PanDDA event maps which were used for ligand identification were deposited in the Protein Data Bank under PDB ID 5R7X (group ID <strong>G_1002141</strong>). <strong><em>Usage:</em></strong> download <em>JMJD1BA_XChem_screen.tar.bz2</em> and save into the desired project directory, e.g. <strong>/home/me/JMJD1B</strong> unpack the tar archive: <strong>tar –xvjf JMJD1BA_XChem_screen.tar.bz2</strong> run pandda, e.g. <strong>pandda.analyse data_dirs="/home/me/JMJD1B/*" out_dir="/home/me/JMJD1B_pandda" pdb_style=dimple.pdb mtz_style=dimple.mtz</strong> For more information about PanDDA, please check the PanDDA CCP4 program documentation. <strong><em>Reference:</em></strong> Pearce, N. M. <em>et al.</em> A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density. <em>Nature Communications</em> <strong>8</strong>, ncomms15123 (2017).