Experimental data for PanDDA analysis of the bromodomain of human FALZ

The repository contains processed data from the entire crystallographic fragment screen of the bromodomain of human nucleosome-remodeling factor subunit BPTF (FALZ). Crystals of FALZ were screened against the DSPL and 3D-Fragment Consortium Libraries by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1 (FALZ_XChem_screen.tar.bz2). Additionally, metadata about the experiment can be found in the <em>mainTable</em> of the corresponding SQLite database file (FALZ_XChem_screen.sqlite). All identified ligand-bound structures were deposited in the Protein Data Bank under Group ID <strong>G_1002123</strong>. The individual PDB codes are: FALZA-x0079 5R4G FALZA-x0085 5R4H FALZA-x0172 5R4I FALZA-x0177 5R4J FALZA-x0271 5R4K FALZA-x0309 5R4L FALZA-x0402 5R4M FALZA-x0438 5R4N 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 5R4O (group ID <strong>G_1002124</strong>). <strong><em>Usage:</em></strong> download <em>FALZ_XChem_screen.tar.bz2</em> and save into the desired project directory, e.g. <pre><strong>/home/me/FALZ</strong></pre> unpack the tar archive: <pre><strong>tar –xvjf FALZ_XChem_screen.tar.bz2</strong></pre> run pandda, e.g. <pre><strong>pandda.analyse data_dirs="/home/me/FALZ/*" out_dir="/home/me/FALZ_pandda" pdb_style=dimple.pdb mtz_style=dimple.mtz</strong></pre> For more information about PanDDA, please check the PanDDA CCP4 program documentation. <em><strong>Reference:</strong></em> 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).