<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0 TRANSITIONAL//EN">
<HTML>
<HEAD>
<META HTTP-EQUIV="Content-Type" CONTENT="text/html; CHARSET=UTF-8">
<META NAME="GENERATOR" CONTENT="GtkHTML/3.32.2">
</HEAD>
<BODY>
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 3.0Å.<BR>
<BR>
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><BR>
<TABLE CELLSPACING="0" CELLPADDING="0" WIDTH="100%">
<TR>
<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>
<BR>
</TD>
</TR>
</TABLE>
</BODY>
</HTML>