Depolarised-light ReLaserIMD data, metadata, and analysis scripts for manuscript "I₂BODIPY as a new photoswitchable spin label for orientation-resolved light-induced pulsed EPR dipolar spectroscopy exploiting magnetophotoselection effects"

<p dir="ltr">Depolarised-light ReLaserIMD data, metadata, and analysis scripts for manuscript "I₂BODIPY as a new photoswitchable spin label for orientation-resolved light-induced pulsed EPR dipolar spectroscopy exploiting magnetophotoselection effects". Experimental and computational methods are described in the Supplementary Information of the manuscript. Manuscript DOI to be added after acceptance.</p><p><br></p><p dir="ltr">ReLaserIMD_depolarised</p><p dir="ltr"><br></p><p dir="ltr">dipolar_traces - Raw and phased ReLaserIMD traces acquired at the different magnetic field values for molecule [1], with depolarised laser.</p><p dir="ltr"><br></p><p dir="ltr"><br></p><p dir="ltr">form_factors - Background-corrected ReLaserIMD traces at the different magnetic field values for molecule [1], with depolarised laser.</p><p dir="ltr"><br></p><p dir="ltr"><br></p><p dir="ltr">Model_based_analysis</p><p dir="ltr"> > Coarse_model - Initial model-based analysis.</p><p dir="ltr"> > Model </p><p dir="ltr"> - p_vector_model_1000.mat - 1000 dipolar vector coarse model used for the initial model-based analysis.</p><p dir="ltr"> > Library_simulation</p><p dir="ltr"> - Input_OriPDSsim_multispin_magnetophotoselection_Pop_Q_loopP2.m - Input script for orientation-dependent ReLaserIMD simulations. Requires EasySpin development version (6.0.0).</p><p dir="ltr"> - OriPDSSim_multispin_magnetophotoselection_Pop.m, OriDEER_multispin_coordinates.m, foldoridist.m - Contain functions used in the orientation-dependent ReLaserIMD simulation.</p><p dir="ltr"> > P_vector_results_model1000 - Simulated library of ReLaserIMD traces based on the coarse structural model.</p><p dir="ltr"> > Fitting</p><p dir="ltr"> - OriDeerFitting.m - Script to fit library of simulated ReLaserIMD traces to the experimental form factors. </p><p dir="ltr"> - Results.mat - Results from fit to the library of simulated ReLaserIMD traces.</p><p dir="ltr"> - plotting_form_factors_and_fits.m - Script to plot experimental and fitted form factors.</p><p dir="ltr"> - counting_plotting_pvector_results_fitting.m - Script to post-process fit results and generate distance distribution and sphere file for conformational plot.</p><p dir="ltr"><br></p><p dir="ltr"> > Fine_model - Refined model-based analysis.</p><p dir="ltr"> > Model </p><p dir="ltr"> - p_vector_model_1000_loc.mat - 1000 dipolar vector fine model based on the results initial model-based analysis.</p><p dir="ltr"> > Library_simulation</p><p dir="ltr"> - Input_OriPDSsim_multispin_magnetophotoselection_Pop_Q_loopP2.m - Input script for orientation-dependent ReLaserIMD simulations. Requires EasySpin development version (6.0.0).</p><p dir="ltr"> - OriPDSSim_multispin_magnetophotoselection_Pop.m, OriDEER_multispin_coordinates.m, foldoridist.m - Contain functions used in the orientation-dependent ReLaserIMD simulation.</p><p dir="ltr"> > P_vector_results_model1000loc - Simulated library of ReLaserIMD traces based on the fine structural model.</p><p dir="ltr"> > Fitting</p><p dir="ltr"> - OriDeerFitting.m - Script to fit library of simulated ReLaserIMD traces to the experimental form factors. </p><p dir="ltr"> - Results.mat - Results from fit to the library of simulated ReLaserIMD traces.</p><p dir="ltr"> - plotting_form_factors_and_fits.m - Script to plot experimental and fitted form factors.</p><p dir="ltr"> - counting_plotting_pvector_results_fitting.m - Script to post-process fit results and generate distance distribution and sphere file for conformational plot.</p><p dir="ltr"> - model_based_selected_pvectors.txt - Dipolar vectors most contributing to the best fit.</p><p dir="ltr"> - distribution.mat - Distance distribution resulting from the fit.</p><p dir="ltr"><br></p><p dir="ltr"><br></p><p dir="ltr">Model_free_analysis</p><p dir="ltr"> > Model </p><p dir="ltr"> - model_free.m - Script to generate the molecular conformational grid for the model-free analysis.</p><p dir="ltr"> - p_orilaserIMDsim_octant1.mat, p_orilaserIMDsim_octant2.mat - Molecular conformational grid for the model-free analysis, spanning two octants of the spherical space.</p><p dir="ltr"> > Library_simulation</p><p dir="ltr"> - Input_OriPDSsim_multispin_magnetophotoselection_Pop_Q_loopP2.m - Input script for orientation-dependent ReLaserIMD simulations. Requires EasySpin development version (6.0.0).</p><p dir="ltr"> - OriPDSSim_multispin_magnetophotoselection_Pop.m, OriDEER_multispin_coordinates.m, foldoridist.m - Contain functions used in the orientation-dependent ReLaserIMD simulation.</p><p dir="ltr"> > P_vector_results_octant1, P_vector_results_octant2 - Simulated library of ReLaserIMD traces based on the molecular conformational grid.</p><p dir="ltr"> > Fitting</p><p dir="ltr"> - OriDeerFitting.m - Script to fit library of simulated ReLaserIMD traces to the experimental form factors. </p><p dir="ltr"> - Results.mat - Results from fit to the library of simulated ReLaserIMD traces.</p><p dir="ltr"> - plotting_form_factors_and_fits.m - Script to plot experimental and fitted form factors.</p><p dir="ltr"> - counting_plotting_pvector_results_fitting.m - Script to post-process fit results and generate distance distribution and sphere file for conformational plot.</p><p dir="ltr"> - model_free_selected_pvectors.txt - Dipolar vectors most contributing to the best fit.</p><p dir="ltr"> - distribution.mat - Distance distribution resulting from the fit.</p><p><br></p>