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 mainTable 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 G_1002146. 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 G_1002141).

Usage:

download JMJD1BA_XChem_screen.tar.bz2 and save into the desired project directory, e.g.

/home/me/JMJD1B

unpack the tar archive:

tar –xvjf JMJD1BA_XChem_screen.tar.bz2

run pandda, e.g.

pandda.analyse  data_dirs="/home/me/JMJD1B/*" out_dir="/home/me/JMJD1B_pandda" pdb_style=dimple.pdb mtz_style=dimple.mtz

For more information about PanDDA, please check the PanDDA CCP4 program documentation.

Reference:

Pearce, N. M. et al. A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density. Nature Communications 8, ncomms15123 (2017).