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# SETD8 wild-type apo and cofactor-bound, and mutant apo Folding@home simulations ## Main project repository Additional project documentation, data, and scripts can be found here: https://github.com/choderalab/SETD8-materials ## Trajectories without solvent The following Folding@home projects were analyzed for the manuscript, and are made available here without solvent: ### APO wild type apo-SETD8 11707: - RUN0: 1ZKK A - RUN2: 1ZKK B - RUN3: 1ZKK D - RUN4: 2BQZ A - RUN5: 2BQZ E - RUN6: 3F9W A - RUN9: 3F9W D - RUN11: 3F9X C - RUN12: 3F9X B - RUN13: 3F9X D - RUN14: 3F9Y A - RUN15: 3F9Y B - RUN17: 3F9Z C - RUN18: 3F9Z B - RUN19: 3F9Z D - RUN20: 4IJ8 A - RUN21: 4IJ8 B - RUN23: 6BOZ A - RUN29: 6BOZ A - RUN36-38: 6BOZ A - RUN42-50: 4IJ8 A - RUN51-59: 4IJ8 B - RUN70-74: 6BOZ A - RUN80-99: 5V2N A - RUN100-109: 6BOZ B - RUN110: 3F9W B - RUN111: 3F9W C - RUN112: 3F9X A - RUN113-122: 5W1Y A - RUN123-132: 5W1Y B - RUN133: 1ZKK A - RUN134: 3F9Z B - RUN135-151: 4IJ8 A - 5W1Y A structural chimera - RUN152-168: 5V2N A - 5W1Y A structural chimera 11709: - RUN0: 1ZKK A - 5V2N A structural chimera - RUN1: 4IJ8 A - 5V2N A structural chimera - RUN2: 6BOZ A - 5V2N A structural chimera - RUN3: 4IJ8 A - 5V2N A structural chimera ### SAM cofactor (SAM)-bound SETD8 11710: - RUN0: 2BQZ A - RUN2: 4IJ8 A ### MUTANTS mutant apo-SETD8 modeled on 1ZKK A 11713: - RUN0: A237V - RUN1: R244S - RUN2: I247L - RUN3: E257K - RUN4: T274I - RUN5: R279Q - RUN6: R279W - RUN7: G280S - RUN8: V283M - RUN9: A296T - RUN10: A301V - RUN11: T309M - RUN12: C324del - RUN13: E330Q - RUN14: R333C - RUN15: R333L - RUN16: L334P - RUN17: H340D - RUN18: D325Y - RUN19: V356I - RUN20: L359F - RUN21: A368V - RUN22: E372D - RUN23: H388Q Each trajectory is available in the appropriate project folder: SETD8 <protein system> > <project number> with trajectory files formatted as `run<RUN>-clone<CLONE>.h5`, with `<RUN>` indexing a set of trajectories started from the same conformation and `<CLONE>` denoting different replicates initiated from the same structure but different initial velocities. These trajectories are stored in [MDTraj HDF5 format][1]. This is a compact, platform-portable format that contains both topology information (atom names, connectivity, and residue information) and trajectory data. You can use the freely-available [MDTraj][2] package to convert to other popular trajectory formats. [1]: http://mdtraj.org/latest/hdf5_format.html [2]: http://mdtraj.org
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