<h1>SETD8 wild-type apo and cofactor-bound, and mutant apo Folding@home simulations</h1>
<h2>Main project repository</h2>
<p>Additional project documentation, data, and scripts can be found here:</p>
<p><a href="https://github.com/choderalab/SETD8-materials" rel="nofollow">https://github.com/choderalab/SETD8-materials</a></p>
<h2>Trajectories without solvent</h2>
<p>The following Folding@home projects were analyzed for the manuscript, and are made available here without solvent:</p>
<h3>APO</h3>
<p>wild type apo-SETD8</p>
<p>11707:</p>
<ul>
<li>RUN0: 1ZKK A</li>
<li>RUN2: 1ZKK B</li>
<li>RUN3: 1ZKK D</li>
<li>RUN4: 2BQZ A</li>
<li>RUN5: 2BQZ E</li>
<li>RUN6: 3F9W A</li>
<li>RUN9: 3F9W D</li>
<li>RUN11: 3F9X C</li>
<li>RUN12: 3F9X B</li>
<li>RUN13: 3F9X D</li>
<li>RUN14: 3F9Y A</li>
<li>RUN15: 3F9Y B</li>
<li>RUN17: 3F9Z C</li>
<li>RUN18: 3F9Z B</li>
<li>RUN19: 3F9Z D</li>
<li>RUN20: 4IJ8 A</li>
<li>RUN21: 4IJ8 B</li>
<li>RUN23: 6BOZ A</li>
<li>RUN29: 6BOZ A</li>
<li>RUN36-38: 6BOZ A</li>
<li>RUN42-50: 4IJ8 A</li>
<li>RUN51-59: 4IJ8 B</li>
<li>RUN70-74: 6BOZ A</li>
<li>RUN80-99: 5V2N A</li>
<li>RUN100-109: 6BOZ B</li>
<li>RUN110: 3F9W B</li>
<li>RUN111: 3F9W C</li>
<li>RUN112: 3F9X A</li>
<li>RUN113-122: 5W1Y A</li>
<li>RUN123-132: 5W1Y B</li>
<li>RUN133: 1ZKK A</li>
<li>RUN134: 3F9Z B</li>
<li>RUN135-151: 4IJ8 A - 5W1Y A structural chimera</li>
<li>RUN152-168: 5V2N A - 5W1Y A structural chimera</li>
</ul>
<p>11709:</p>
<ul>
<li>RUN0: 1ZKK A - 5V2N A structural chimera</li>
<li>RUN1: 4IJ8 A - 5V2N A structural chimera</li>
<li>RUN2: 6BOZ A - 5V2N A structural chimera</li>
<li>RUN3: 4IJ8 A - 5V2N A structural chimera</li>
</ul>
<h3>SAM</h3>
<p>cofactor (SAM)-bound SETD8</p>
<p>11710:</p>
<ul>
<li>RUN0: 2BQZ A</li>
<li>RUN2: 4IJ8 A</li>
</ul>
<h3>MUTANTS</h3>
<p>mutant apo-SETD8 modeled on 1ZKK A</p>
<p>11713:</p>
<ul>
<li>RUN0: A237V</li>
<li>RUN1: R244S</li>
<li>RUN2: I247L</li>
<li>RUN3: E257K</li>
<li>RUN4: T274I</li>
<li>RUN5: R279Q</li>
<li>RUN6: R279W</li>
<li>RUN7: G280S</li>
<li>RUN8: V283M</li>
<li>RUN9: A296T</li>
<li>RUN10: A301V</li>
<li>RUN11: T309M</li>
<li>RUN12: C324del</li>
<li>RUN13: E330Q</li>
<li>RUN14: R333C</li>
<li>RUN15: R333L</li>
<li>RUN16: L334P</li>
<li>RUN17: H340D</li>
<li>RUN18: D325Y</li>
<li>RUN19: V356I</li>
<li>RUN20: L359F</li>
<li>RUN21: A368V</li>
<li>RUN22: E372D</li>
<li>RUN23: H388Q</li>
</ul>
<p>Each trajectory is available in the appropriate project folder:</p>
<pre class="highlight"><code>SETD8 <protein system> > <project number></code></pre>
<p>with trajectory files formatted as <code>run<RUN>-clone<CLONE>.h5</code>, with <code><RUN></code> indexing a set of trajectories started from the same conformation and <code><CLONE></code> denoting different replicates initiated from the same structure but different initial velocities.</p>
<p>These trajectories are stored in <a href="http://mdtraj.org/latest/hdf5_format.html" rel="nofollow">MDTraj HDF5 format</a>. 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 <a href="http://mdtraj.org" rel="nofollow">MDTraj</a> package to convert to other popular trajectory formats.</p>
