Ensembles from dynamic refinement of non-phosphorylated and phosphorylated phospholamban-SERCA complex

Abstract
Analysis, 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.

Description
Full 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) - Assignments

Funding information
Sponsorship: National Institutes of Health R01GM064742; National Institutes of Health R01HL144100; National Institutes of Health R01HL139065; National Institutes of Health R37AG026160; American Heart Association Postdoctoral Fellowship 19POST34420009; European Research Council CoG - BioDisOrder 819644