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 mainTable 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 G_1002123. 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 G_1002124).

Usage:

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

/home/me/FALZ

unpack the tar archive:

tar –xvjf FALZ_XChem_screen.tar.bz2

run pandda, e.g.

pandda.analyse  data_dirs="/home/me/FALZ/*" out_dir="/home/me/FALZ_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).