PanDDA analysis of NUDT5 screened against DSPi poised fragment library

<strong>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 </strong> <strong>G_1002057. The final structures and the relevant PanDDA event maps can be found at the SGC fragment screening website. </strong> <em><strong>Experiment</strong></em> 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. <em><strong>Content</strong></em> This repository contains: all results from the PanDDA analysis, including ground-state-mean maps and PanDDA event &amp; Z-maps for all ligand bound structures MTZ and AIMLESS logfiles from auto-processing PDB, CIF &amp; 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 <em>processed_datasets/&lt;crystal_ID</em> <em><strong>References</strong></em> Cox, O. B. et al. A poised fragment library enables rapid synthetic expansion yielding the first reported inhibitors of PHIP(2), an atypical bromodomain. Chem. Sci. 7, 2322–2330 (2016). Pearce, N. M. et al. A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density. Nat Commun 8, (2017).