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).
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| Res. Range | I/sigI>1 | I/sigI>2 | I/sigI>3 | I/sigI>5 | I/sigI>10 | I/sigI>15 |
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| 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% |
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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)
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| Res. Range | I/sigI>1 | I/sigI>2 | I/sigI>3 | I/sigI>5 | I/sigI>10 | I/sigI>15 |
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| 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% |
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I am confused by the inconsistent statistics, could some explain it? Thanks.
Yu