Weber, Daniel KSanz-Hernández, MáximoUddigiri, Venkateswara ReddyWang, SonglinLarsen, Erik KGopinath, TataGustavsson, MartinCornea, Razvan LThomas, David DDe Simone, AlfonsoVeglia, Gianluigi2021-01-222021-01-222021-01-22https://hdl.handle.net/11299/218010Full GROMACS ensembles of SERCA-PLN and SERCA-pS16PLN complexes (40 ps time-step, 10200 frames, 400 ns) - SERCA_PLN_E2_apo_Ensemble (6.6 GB). Topology file: SERCA_PLN_E2_apo_frame0.gro (7.8 MB) - SERCA_PLN_E2_pS16_Ensemble.xtc (6.6 GB). Topology file: SERCA_PLN_E2_pS16_frame0.gro (7.8 MB) Stripped GROMACS ensembles of SERCA-PLN and SERCA-pS16PLN complexes (40 ps time-step, 10200 frames, 400 ns) - no water or lipids - nonP_PLN_SERCA_E2_8rep_dt40.xtc (633.8 MB). Topology file: nonP_PLN_SERCA_E2.gro (735.9 kB) - pS16_PLN_SERCA_E2_8rep_dt40.xtc (634.1 MB). Topology file: pS16_PLN_SERCA_E2.gro (736.0 kB) Configuration and restraint files use to generate ensembles Analytical scripts and processed data for: - Principal component analysis - Distance measurements - Contact analysis - Helix allostery Raw experimental data: - All SE-SAMPI4 spectra of PLN and pPLN alone and in complex with SERCA - Raw FID files - Processing script (NMRPipe) - AssignmentsAnalysis, setup and ensembles of the dynamic refinement of phospholamban-SERCA complexes in the calcium-free E2 state. Includes trajectory files, analytic scripts, restraint files, setup files, simulation code, raw data (including OS-ssNMR data) and processed data used for the associated citations as per transparent reporting requirements.CC0 1.0 Universalhttp://creativecommons.org/publicdomain/zero/1.0/Topological AllosteryReplica-Averaged Orientational Restrained Molecular DynamicsMembrane ProteinsAllosteric CouplingOriented solid-state NMRBicellesDatasethttps://doi.org/10.13020/bkja-jq93