Imaging-Crystallophore: X-ray diffraction data and molecular dynamics / Hen-egg white Lysozyme protein

Data sets related to the publication "Synergistic Action of Crystallophore and Imaging‐Crystallophore Enhances the Production and Imaging of Protein Crystals" by Roux et al.

Crystallographic Data

Raw data collected at Proxima1 beamline (Soleil synchrotron, Saint Aubin, France) equipped with an Eiger-X 16M detector (Dectris Ltd.) using an X-ray photon energy of 12.4 keV (1.00 Å wavelength): Xo4-imaging_Raw-Data.tar file and associated XDS.INP file for integration. 

Results of first rounds of model refinement are contained in Xo4-imaging_PartialModel.pdb & Xo4-imaging_MapCoeff.mtz files

Anomalous Fourier synthesis: Anomalous_Fourier.map

Molecular Dynamics Trajectories 

Amber Force Field parameters (mol2 and frcmod) for Xo4 and ImXo4 complexes obtained with MCPB tool in Amber18.

Amber parameter files (prmtop) and trajectories pdb files at 300K, 1 bar, TIP3P water and Cl- counterions. Ions and water were stripped from the present files. HEWL Protein are described using Amberff14.

-       4hewl_imXo4 : 4 hewl protein in a crystal packing model with ImXo4 interacting with one D101. 1 replica of 200 ns.

-       1hewl_10Xo4 : 1 hewl protein in presence of 10 Xo4 in solution. 5 replicas of 200 ns.

-       1hewl_10imXo4 : 1 hewl protein in presence of 10 ImXo4 in solution. 5 replicas of 200 ns.

-       1hewl_1imXo4_9Xo4 : 1 hewl protein in presence of 9 :1 Xo4 :ImXo4 mix in solution. 5 replicas of 200 ns.