Datasets used for Automated EffortLess MicroED Graphic User Interface (AutoLEI): Tyrosine (12), MOF SU-100 (16), protein MutT homolog 1 (38) and Lysozyme (71)

<p>The&nbsp;<strong>Auto</strong>mated<strong> </strong>Effort<strong>L</strong>ess<strong> </strong>Micro<strong>E</strong>D<strong> </strong>Graphic User<strong> I</strong>nterface<strong> (AutoLEI)</strong> is designed to automatically process and merge batches of rotation electron diffraction datasets using <strong>XDS[1]</strong>. This GUI aims to streamline data processing and minimize the need for manual data processing.</p> <p>The four datasets below are examples used in the Automated EffortLess MicroED Graphic User Interface (AutoLEI) paper.</p> <p>GUI available: https://zenodo.org/records/15206752&nbsp;</p> <p>&nbsp;</p> <p><strong>A. Data information</strong></p> <p>Dataset 1: Tyrosine (Small molecule), 12 datasets in total</p> <p>Dataset 2: SU-100 (Small molecule), 16 datasets in total</p> <p>Dataset 3: MutT homolog 1 (Macro molecule), 38 datasets in total</p> <p>Dataset 4: Lysozyme (Macro molecule), 71 datasets in total</p> <p>&nbsp;</p> <p><strong>B. Data collection&nbsp;</strong></p> <p><strong>Tyrosine</strong> data was collected with an ASI Timepix hybrid detector installed on a JEOL JEM-2100 (200 kV) microscope equipped with a LaB6 filament. A Gatan 914 cryo-holder is employed to collect data at cryo temperature.</p> <p>Data collection software: Instamatic.</p> <p>Electron Microscopy Center, the Department of Materials and Environmental Chemistry, Stockholm University.</p> <table> <tbody> <tr> <th>Data</th> <th>#Frame</th> <th>Step (&deg;)</th> <th>Start (&deg;)</th> <th>End (&deg;)</th> <th>Rotation axis.(&deg;)</th> <th>WL (&Aring;)</th> <th>Camera_l (mm)</th> <th>Size1</th> <th>Size2</th> <th>Pixel Size (1/nm)</th> </tr> </tbody> <tbody> <tr> <td>data1</td> <td>415</td> <td>0.233</td> <td>-50.82</td> <td>45.44</td> <td>129.2</td> <td>0.0251</td> <td>439.48</td> <td>516</td> <td>516</td> <td>49.860</td> </tr> <tr> <td>data2</td> <td>475</td> <td>0.233</td> <td>-57.19</td> <td>53.07</td> <td>129.4</td> <td>0.0251</td> <td>439.48</td> <td>516</td> <td>516</td> <td>49.860</td> </tr> <tr> <td>data3</td> <td>139</td> <td>0.232</td> <td>-51.23</td> <td>-19.17</td> <td>128.6</td> <td>0.0251</td> <td>439.48</td> <td>516</td> <td>516</td> <td>49.860</td> </tr> <tr> <td>data4</td> <td>421</td> <td>0.233</td> <td>-50.67</td> <td>47.01</td> <td>128.9</td> <td>0.0251</td> <td>439.48</td> <td>516</td> <td>516</td> <td>49.860</td> </tr> <tr> <td>data5</td> <td>448</td> <td>0.233</td> <td>-54.51</td> <td>49.43</td> <td>130.1</td> <td>0.0251</td> <td>439.48</td> <td>516</td> <td>516</td> <td>49.860</td> </tr> <tr> <td>data6</td> <td>330</td> <td>0.233</td> <td>-54.97</td> <td>21.54</td> <td>129.1</td> <td>0.0251</td> <td>439.48</td> <td>516</td> <td>516</td> <td>49.860</td> </tr> <tr> <td>data7</td> <td>41</td> <td>0.232</td> <td>-57.39</td> <td>-48.12</td> <td>128.3</td> <td>0.0251</td> <td>439.48</td> <td>516</td> <td>516</td> <td>49.860</td> </tr> <tr> <td>data8</td> <td>459</td> <td>0.233</td> <td>-53.60</td> <td>53.03</td> <td>128.7</td> <td>0.0251</td> <td>439.48</td> <td>516</td> <td>516</td> <td>49.860</td> </tr> <tr> <td>data9</td> <td>430</td> <td>0.233</td> <td>-38.49</td> <td>61.25</td> <td>129.7</td> <td>0.0251</td> <td>439.48</td> <td>516</td> <td>516</td> <td>49.860</td> </tr> <tr> <td>data10</td> <td>509</td> <td>0.233</td> <td>-56.38</td> <td>61.91</td> <td>128.6</td> <td>0.0251</td> <td>439.48</td> <td>516</td> <td>516</td> <td>49.860</td> </tr> <tr> <td>data11</td> <td>353</td> <td>0.223</td> <td>-61.69</td> <td>16.79</td> <td>130.2</td> <td>0.0251</td> <td>439.48</td> <td>516</td> <td>516</td> <td>49.860</td> </tr> <tr> <td>data12</td> <td>514</td> <td>0.233</td> <td>-52.99</td> <td>66.36</td> <td>129.2</td> <td>0.0251</td> <td>439.48</td> <td>516</td> <td>516</td> <td>49.860</td> </tr> </tbody> </table> <p>&nbsp;</p> <p><strong>SU-100&nbsp;</strong>data was collected with an ASI Timepix hybrid detector installed on a JEOL JEM-2100 (200 kV) microscope equipped with a LaB6 filament. A Gatan 914 cryo-holder is employed to collect data at cryo temperature.</p> <p>Data collection software: Instamatic.</p> <p>Electron Microscopy Center, the Department of Materials and Environmental Chemistry, Stockholm University.</p> <table> <tbody> <tr> <th>Data</th> <th>#Frame</th> <th>Step (&deg;)</th> <th>Start (&deg;)</th> <th>End (&deg;)</th> <th>Rotation axis.(&deg;)</th> <th>WL (&Aring;)</th> <th>Camera_l (mm)</th> <th>Size1</th> <th>Size2</th> <th>Pixel Size (1/nm)</th> </tr> </tbody> <tbody> <tr> <td>data1</td> <td>248</td> <td>0.233</td> <td>-16.82</td> <td>40.64</td> <td>131.2</td> <td>0.0251</td> <td>439.48</td> <td>516</td> <td>516</td> <td>49.860</td> </tr> <tr> <td>data2</td> <td>486</td> <td>0.233</td> <td>-55.22</td> <td>57.62</td> <td>129.4</td> <td>0.0251</td> <td>439.48</td> <td>516</td> <td>516</td> <td>49.860</td> </tr> <tr> <td>data3</td> <td>472</td> <td>0.232</td> <td>-51.78</td> <td>57.67</td> <td>129.3</td> <td>0.0251</td> <td>439.48</td> <td>516</td> <td>516</td> <td>49.860</td> </tr> <tr> <td>data4</td> <td>399</td> <td>0.232</td> <td>-56.68</td> <td>35.79</td> <td>129.8</td> <td>0.0251</td> <td>439.48</td> <td>516</td> <td>516</td> <td>49.860</td> </tr> <tr> <td>data5</td> <td>319</td> <td>0.233</td> <td>-15.51</td> <td>58.42</td> <td>126.1</td> <td>0.0251</td> <td>439.48</td> <td>516</td> <td>516</td> <td>49.860</td> </tr> <tr> <td>data6</td> <td>302</td> <td>0.233</td> <td>-50.47</td> <td>19.52</td> <td>128.6</td> <td>0.0251</td> <td>439.48</td> <td>516</td> <td>516</td> <td>49.860</td> </tr> <tr> <td>data7</td> <td>87</td> <td>0.233</td> <td>-50.01</td> <td>-29.93</td> <td>130.2</td> <td>0.0251</td> <td>439.48</td> <td>516</td> <td>516</td> <td>49.860</td> </tr> <tr> <td>data8</td> <td>349</td> <td>0.232</td> <td>-57.04</td> <td>23.81</td> <td>130.5</td> <td>0.0251</td> <td>439.48</td> <td>516</td> <td>516</td> <td>49.860</td> </tr> <tr> <td>data9</td> <td>475</td> <td>0.233</td> <td>-48.75</td> <td>61.56</td> <td>128.8</td> <td>0.0251</td> <td>439.48</td> <td>516</td> <td>516</td> <td>49.860</td> </tr> <tr> <td>data10</td> <td>422</td> <td>0.233</td> <td>-48.35</td> <td>49.53</td> <td>128.2</td> <td>0.0251</td> <td>439.48</td> <td>516</td> <td>516</td> <td>49.860</td> </tr> <tr> <td>data11</td> <td>415</td> <td>0.233</td> <td>-57.64</td> <td>38.62</td> <td>129.0</td> <td>0.0251</td> <td>439.48</td> <td>516</td> <td>516</td> <td>49.860</td> </tr> <tr> <td>data12</td> <td>351</td> <td>0.232</td> <td>-54.26</td> <td>26.95</td> <td>128.2</td> <td>0.0251</td> <td>439.48</td> <td>516</td> <td>516</td> <td>49.860</td> </tr> <tr> <td>data13</td> <td>466</td> <td>0.233</td> <td>-53.95</td> <td>54.18</td> <td>130.2</td> <td>0.0251</td> <td>439.48</td> <td>516</td> <td>516</td> <td>49.860</td> </tr> <tr> <td>data14</td> <td>450</td> <td>0.233</td> <td>-51.83</td> <td>52.56</td> <td>129.0</td> <td>0.0251</td> <td>439.48</td> <td>516</td> <td>516</td> <td>49.860</td> </tr> <tr> <td>data15</td> <td>443</td> <td>0.233</td> <td>-49.31</td> <td>53.57</td> <td>129.0</td> <td>0.0251</td> <td>439.48</td> <td>516</td> <td>516</td> <td>49.860</td> </tr> <tr> <td>data16</td> <td>374</td> <td>0.233</td> <td>-39.30</td> <td>47.46</td> <td>129.3</td> <td>0.0251</td> <td>439.48</td> <td>516</td> <td>516</td> <td>49.860</td> </tr> </tbody> </table> <p>&nbsp;</p> <p><strong>MutT homolog 1</strong> data was collected with a CMOS CetaD detector installed on a Titan Krios G3i with an autoloader.&nbsp;</p> <p>Data collection software: EPUD</p> <p>Cryo-EM infrastructure unit, Scilifelab, Stockholm.</p> <table> <tbody> <tr> <th>Rotation axis.(&deg;)</th> <th>WL (&Aring;)</th> <th>Camera_l (mm)</th> <th>Size1</th> <th>Size2</th> <th>Pixel Size (1/nm)</th> </tr> </tbody> <tbody> <tr> <td>-6.0</td> <td>0.019687</td> <td>2487.83</td> <td>2048</td> <td>2048</td> <td>5.717</td> </tr> </tbody> </table> <p>&nbsp;</p> <p><strong>Lysozyme</strong> data was collected with a CMOS CetaD detector installed on a Titan Krios G2 with an autoloader.&nbsp;</p> <p>Data collection software: EPUD</p> <p>Cryo-EM infrastructure unit, Scilifelab, Stockholm.</p> <table> <tbody> <tr> <th>Rotation axis.(&deg;)</th> <th>WL (&Aring;)</th> <th>Camera_l (mm)</th> <th>Size1</th> <th>Size2</th> <th>Pixel Size (1/nm)</th> </tr> <tr> <td>-174.4</td> <td>0.01968</td> <td>1155.0</td> <td>2048</td> <td>2048</td> <td>12.318</td> </tr> </tbody> </table> <p><strong>C. Reference</strong></p> <p>[1] Kabsch. W. &ldquo;XDS&rdquo;,&nbsp;<em>ACTA CRYSTALLOGRAPHICA SECTION D</em>, 2010</p>