Table 4.
Data Collection Statistics for pTSOXa
| Shell
|
|||||||
|---|---|---|---|---|---|---|---|
| Upper Limit (Å) | Lower Limit (Å) | No. of Reflec. | Redundancy | % Cover-age | <I> | <I/σ(I)> | Rmerge |
| 50.00 | 3.99 | 15186 | 3.9 | 88.9 | 95438 | 14.2 | 0.062 |
| 3.99 | 3.16 | 16346 | 4.3 | 98.6 | 79136 | 16.4 | 0.069 |
| 3.16 | 2.76 | 16393 | 4.2 | 99.6 | 32432 | 15.4 | 0.079 |
| 2.76 | 2.51 | 16298 | 4.2 | 99.6 | 17720 | 12.6 | 0.097 |
| 2.51 | 2.33 | 16215 | 4.1 | 99.1 | 12316 | 10.3 | 0.120 |
| 2.33 | 2.19 | 15978 | 4.0 | 97.9 | 9410 | 8.2 | 0.150 |
| 2.19 | 2.08 | 15699 | 4.0 | 96.5 | 7290 | 6.7 | 0.180 |
| 2.08 | 1.99 | 15445 | 3.9 | 94.8 | 5447 | 5.3 | 0.219 |
| 1.99 | 1.92 | 15204 | 3.8 | 93.8 | 3643 | 3.9 | 0.271 |
| 1.92 | 1.85 | 14815 | 3.4 | 91.1 | 2454 | 2.7 | 0.325 |
| All Data | 157579 | 3.9 | 95.0 | 26677 | 12.5 | 0.089 | |
Rmerge= ∑h∑i I(h)−Ii(h) /∑h∑iIi(h), where Ii(h) and I(h) are the ith and mean measurements of reflection h. I/σ(I) is the average signal to noise ratio for merged reflection intensities.