PanDDA analysis of NUDT5 screened against DSPi poised fragment library

A crystallographic fragment screen on the human ADP-sugar pyrophosphatase NUDT5 (UniProtKB - Q9UKK9) has been performed at the Structural Genomics Consortium (SGC). All structures with clearly identifiable ligands were deposited in the Protein Data Bank under Group Deposition ID G_1002057. The final structures and the relevant PanDDA event maps can be found at the SGC fragment screening website.

Experiment

The experiment has been performed at the XChem facility at the Diamond Light Source. NUDT5 crystals were soaked with concentrated solutions (500 mM) of fragments from DSPi poised fragment library at 10% v/v for 30 minutes. All datasets were collected at I04-1 at DLS. Autoprocessed datasets were analysed by Pan-Dataset Density Analysis (PanDDA) (Pearce et al., 2017). All ligands that were clearly identifiable in PanDDA event maps were modelled, refined and deposited into the PDB.

Content

This repository contains:

all results from the PanDDA analysis, including ground-state-mean maps and PanDDA event & Z-maps for all ligand bound structures

MTZ and AIMLESS logfiles from auto-processing

PDB, CIF & PNG files of all the soaked compounds

final refine.pdb and refine.mtz filess of all ligand bound structures

all data belonging to an individual crystal can be found in processed_datasets/