New subject: Statistics from 'Scalepack' log file and 'Xtriage' log file

13 Feb 2012

      Dear Phenixer,

What is the reason for the inconsistent data statistics from 'Scalpack' and
'Xtriage' ?

I scaled my data with 'Scalepack' and got the following statistics (take
completeness as an example)

    Shell                   I/Sigma in resolution shells:
  Lower Upper      % of of reflections with I / Sigma less than
  limit limit        0        1      2   3        5    10    20     >20
total
  40.00  8.93   0.1   0.2   0.4   0.9   1.5  22.6  97.3   0.0   97.3
   8.93  7.10   0.8   1.7   2.7   4.1   7.1  35.8  99.2   0.0   99.2
   7.10  6.20   2.0   4.6   7.6  10.9  18.4  56.6  99.5   0.0   99.5
   6.20  5.64   2.9   6.5  11.1  16.3  27.5  65.0  99.0   0.0   99.0
   5.64  5.24   4.1   8.2  13.7  19.2  33.0  67.3  97.4   0.0   97.4
   5.24  4.93   4.3   9.4  14.8  19.9  33.1  67.6  96.1   0.0   96.1
   4.93  4.68   5.2  10.1  15.9  21.8  33.9  67.8  95.6   0.0   95.6
   4.68  4.48   5.4  11.2  17.6  24.7  37.8  69.0  94.5   0.0   94.5
   4.48  4.31   5.8  11.0  18.1  25.1  39.8  71.2  94.0   0.0   94.0
   4.31  4.16   6.4  14.3  23.6  32.7  47.2  73.6  93.7   0.0   93.7
   4.16  4.03   8.2  16.7  27.2  36.7  53.0  76.5  93.1   0.0   93.1
   4.03  3.91   9.3  20.5  32.4  42.6  57.8  79.1  93.5   0.0   93.5
   3.91  3.81   9.6  23.1  37.2  47.7  61.4  81.6  93.6   0.0   93.6
   3.81  3.72  11.6  26.5  41.3  51.7  66.1  84.5  92.9   0.0   92.9
   3.72  3.63  11.6  30.9  47.8  58.4  71.0  86.5  93.7   0.0   93.7
   3.63  3.55  14.9  34.4  50.7  62.0  74.3  88.9  94.5   0.0   94.5
   3.55  3.48  15.4  37.1  54.7  64.6  76.2  89.5  93.4   0.0   93.4
   3.48  3.42  17.2  41.5  60.1  69.4  79.6  90.8  94.0   0.0   94.0
   3.42  3.36  18.3  44.6  62.3  70.9  79.7  89.4  92.1   0.0   92.1
   3.36  3.30  20.8  46.9  64.2  71.9  79.7  88.3  90.3   0.0   90.3
 All hkl           8.6   19.9  30.0  37.4  48.7  72.4  94.9   0.0   94.9

In summary, the overall completeness is 94.9%, while completeness of  the
lowest shell is close to 100%, and highest shell is 90.3%. But when I input
the *.sca file into 'Xtriage', I got the following statistics (also
completeness as an example).

----------------------------------------------------------------------------------------
| Res. Range   | I/sigI>1  | I/sigI>2  | I/sigI>3  | I/sigI>5  | I/sigI>10
| I/sigI>15 |
----------------------------------------------------------------------------------------
| 40.02 - 8.19 | 51.1%     | 50.9%     | 50.7%     | 50.2%     | 38.9%
| 5.1%      |
|  8.19 - 6.51 | 50.5%     | 49.1%     | 47.7%     | 45.0%     | 27.4%
| 3.2%      |
|  6.51 - 5.69 | 49.0%     | 45.7%     | 42.9%     | 37.1%     | 18.0%
| 1.4%      |
|  5.69 - 5.17 | 47.2%     | 43.3%     | 39.9%     | 33.0%     | 15.3%
| 1.3%      |
|  5.17 - 4.80 | 45.8%     | 41.6%     | 38.4%     | 31.6%     | 14.6%
| 1.2%      |
|  4.80 - 4.52 | 44.4%     | 39.7%     | 35.9%     | 29.1%     | 13.5%
| 1.1%      |
|  4.52 - 4.29 | 43.4%     | 38.2%     | 33.6%     | 26.4%     | 11.5%
| 0.8%      |
|  4.29 - 4.10 | 41.1%     | 34.0%     | 29.0%     | 21.6%     | 9.5%
| 0.5%      |
|  4.10 - 3.95 | 36.1%     | 29.2%     | 24.6%     | 18.5%     | 7.6%
| 0.3%      |
|  3.95 - 3.81 | 30.8%     | 24.8%     | 20.8%     | 15.3%     | 5.5%
| 0.1%      |
|  3.81 - 3.69 | 27.4%     | 21.6%     | 17.7%     | 12.4%     | 3.8%
| 0.0%      |
|  3.69 - 3.59 | 23.8%     | 18.7%     | 15.2%     | 10.2%     | 3.0%
| 0.1%      |
|  3.59 - 3.49 | 20.3%     | 15.5%     | 12.6%     | 8.3%      | 1.9%
| 0.0%      |
|  3.49 - 3.41 | 17.4%     | 12.7%     | 10.1%     | 6.5%      | 1.4%
| 0.0%      |
----------------------------------------------------------------------------------------

In summary, based on statistics from 'Xtriage', the data is quite
incomplete, with only ~50% completeness even at lowest resolution shell.  I
convert the '*sca' into '*.mtz' file with "Reflection editor", and input
the '*.mtz file' into 'Xtriage', I got another totally different statistics
(completeness as an example)

----------------------------------------------------------------------------------------
| Res. Range   | I/sigI>1  | I/sigI>2  | I/sigI>3  | I/sigI>5  | I/sigI>10
| I/sigI>15 |
----------------------------------------------------------------------------------------
| 39.67 - 8.19 | 96.5%     | 96.2%     | 95.8%     | 94.9%     | 74.0%
| 10.0%     |
|  8.19 - 6.51 | 96.3%     | 94.4%     | 92.1%     | 87.3%     | 54.5%
| 7.0%      |
|  6.51 - 5.69 | 92.6%     | 88.1%     | 83.3%     | 72.7%     | 36.2%
| 3.5%      |
|  5.69 - 5.17 | 88.6%     | 83.4%     | 77.7%     | 64.9%     | 30.7%
| 3.4%      |
|  5.17 - 4.80 | 85.6%     | 80.0%     | 74.8%     | 62.3%     | 29.4%
| 3.3%      |
|  4.80 - 4.52 | 82.6%     | 76.4%     | 70.1%     | 57.4%     | 26.9%
| 3.0%      |
|  4.52 - 4.29 | 80.6%     | 73.4%     | 65.7%     | 52.3%     | 23.2%
| 2.2%      |
|  4.29 - 4.10 | 74.4%     | 65.2%     | 56.6%     | 42.7%     | 19.5%
| 1.3%      |
|  4.10 - 3.95 | 64.2%     | 55.7%     | 48.2%     | 36.7%     | 15.5%
| 1.0%      |
|  3.95 - 3.81 | 55.3%     | 47.3%     | 40.8%     | 30.4%     | 11.2%
| 0.4%      |
|  3.81 - 3.69 | 48.7%     | 40.9%     | 34.7%     | 24.8%     | 8.1%
| 0.2%      |
|  3.69 - 3.59 | 41.8%     | 35.8%     | 29.7%     | 20.2%     | 6.1%
| 0.1%      |
|  3.59 - 3.49 | 35.3%     | 29.4%     | 24.5%     | 16.6%     | 4.1%
| 0.0%      |
|  3.49 - 3.41 | 30.1%     | 24.1%     | 19.8%     | 13.2%     | 2.9%
| 0.0%      |
----------------------------------------------------------------------------------------

I am confused by the inconsistent statistics, could some explain it? Thanks.

Yu

Statistics from 'Scalepack' log file and 'Xtriage' log file

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