# 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
