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<div style="direction: ltr;font-family: Tahoma;color: #000000;font-size: 10pt;">Mark
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<div>Suggest MTZDUMP the intermediate .mtz file - I assume you're using SCALEPACK2MTZ to convert .sca, and if not this would be useful for debug -
<span style="font-size: 10pt;">to see which program the completeness vs resolution table agrees with.</span></div>
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<div>This may be a Scalepack "feature" where I've infrequently noticed something like: the resolution of the reflections may be calculated from unit cell dimensions before post-refinement (e.g. the first .x file) which then causes a high resolution cutoff mismatch
when the post-refined unit cell is used for calculations downstream of Scalepack.</div>
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<div>Phil Jeffrey</div>
<div>Princeton<br>
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<div id="divRpF454350" style="direction: ltr;"><font face="Tahoma" size="2" color="#000000"><b>From:</b> phenixbb-bounces@phenix-online.org [phenixbb-bounces@phenix-online.org] on behalf of Mark A. White [mawhite@utmb.edu]<br>
<b>Sent:</b> Wednesday, March 14, 2018 1:47 PM<br>
<b>To:</b> PHENIX BB<br>
<b>Subject:</b> [phenixbb] Phenix.Refine: Missing High Resolution Data<br>
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<div>Hello,<br>
<br>
I have several data sets which seem to loose completeness in their high-resolution shells when the HKL *.sca file is converted into an MTZ. I am using the recommended Diederichs CC1/2 cut off of 0.5, which is usually an I/s <2. I also have an usually high
redundancy in these data sets, not sure if that has any effect. Here is a typical comparison of the Phenix statistics and the HKL values. Note that the resolution bins do not match, and that the Phenix refinement was truncated to 3.0�.<br>
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PHENIX HKL2000/Scalepack<br>
<tt>RESOLUTION RANGE COMPL total CC1/2 CC* Redn ScP-Angstrom </tt><br>
<tt>50.1353 - 8.8720 97 97.8</tt> <tt>0.989 0.997 10.9 70.00 7.87</tt><br>
<tt>8.8720 - 7.0483 99 -</tt><br>
<tt>7.0483 - 6.1591 100</tt> <tt> 99.6</tt> <tt> 0.990 0.997 12.8 7.87 6.25</tt><br>
<tt>6.1591 - 5.5968 100 99.7</tt> <tt>0.991 0.998 12.9 6.25 5.46</tt><br>
<tt>5.5968 - 5.1961 99 -</tt><br>
<tt>5.1961 - 4.8900 99</tt> <tt> 99.6</tt> <tt> 0.991 0.998 13.0 5.46 4.96</tt><br>
<tt>4.8900 - 4.6453 99 99.5</tt> <tt>0.986 0.996 12.9 4.96 4.60</tt><br>
<tt>4.6453 - 4.4432 99 99.2</tt> <tt>0.990 0.997 13.1 4.60 4.33</tt><br>
<tt>4.4432 - 4.2723 99 -</tt><br>
<tt>4.2723 - 4.1249 99</tt> <tt> 99.8</tt> <tt> 0.988 0.997 13.3 4.33 4.11</tt><br>
<tt>4.1249 - 3.9960 99 99.9</tt> <tt>0.989 0.997 13.4 4.11 3.94</tt><br>
<tt>3.9960 - 3.8818 99 99.9</tt> <tt>0.987 0.997 13.5 3.94 3.78</tt><br>
<tt>3.8818 - 3.7796 100 -</tt><br>
<tt>3.7796 - 3.6875 100</tt> <tt> 99.8</tt> <tt> 0.985 0.996 13.4 3.78 3.65</tt><br>
<tt>3.6875 - 3.6037 100 100.0</tt> <tt>0.975 0.994 13.5 3.65 3.54</tt><br>
<tt>3.6037 - 3.5270 100 -</tt><br>
<tt>3.5270 - 3.4565 100</tt> <tt>100.0</tt> <tt> 0.964 0.991 13.5 3.54 3.44</tt><br>
<tt>3.4565 - 3.3912 100 -</tt><br>
<tt>3.3912 - 3.3307 97</tt> <tt> 99.9</tt> <tt> 0.966 0.991 12.1 3.44 3.35</tt><br>
<tt>3.3307 - 3.2742 87 100.0 0.916 0.978 10.2 3.35 3.27</tt><br>
<tt>3.2742 - 3.2214 68 100.0</tt> <tt> 0.857 0.961 8.5 3.27 3.19</tt><br>
<tt>3.2214 - 3.1719 54 -</tt><br>
<tt>3.1719 - 3.1252 41</tt> <tt>100.0</tt> <tt> 0.763 0.930 7.4 3.19 3.12</tt><br>
<tt>3.1252 - 3.0812 33 99.9</tt> <tt>0.616 0.873 6.4 3.12 3.06</tt><br>
<tt>3.0812 - 3.0396 24 </tt> <tt>-</tt><br>
<tt>3.0396 - 3.0001 18</tt> <tt> 98.4</tt> <tt> 0.547 0.841 5.8 3.06 3.00</tt><br>
<tt> </tt> <tt> 95.1 0.307 0.685 5.2 3.00 2.95</tt><br>
<tt> </tt> <tt> 89.8 0.302 0.681 4.8 2.95 2.90</tt><br>
<tt> </tt> <tt> 98.9 0.982 0.995 10.9 All reflect. </tt>
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<td>-- <br>
Yours sincerely, <br>
<br>
Mark A. White, Ph.D. <br>
Associate Professor of Biochemistry and Molecular Biology, <br>
Manager, Sealy Center for Structural Biology and Molecular Biophysics <br>
Macromolecular X-ray Laboratory, <br>
Basic Science Building, Room 6.658A <br>
University of Texas Medical Branch <br>
Galveston, TX 77555-0647 <br>
Tel. (409) 747-4747 <br>
mailto://mawhite@utmb.edu <br>
http://xray.utmb.edu <br>
<br>
QQ: "Don�t persist in folly. Some people commit themselves to their errors. They commit one error and consider it constancy to go on that way."
<br>
- Baltasar Gracian (1658) <br>
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