Table 2. Data-collection merging statistics.
All_T, data set obtained using all of the sub-data sets collected from thermolysin micro-crystals; GA_T, data set obtained by the selection of sub-data sets by the GA. All_C, data set obtained using all of the sub-data sets collected from Cerulean micro-crystals; GA_C, data set obtained by the selection of sub-data sets by the GA. All_U, data set obtained using all of the sub-data sets collected from urease micro-crystals; GA_U, data set obtained with a selection of sub-data set by the GA.
| Thermolysin† | Cerulean | Urease† | ||||
|---|---|---|---|---|---|---|
| All_T | GA_T | All_C | GA_C | All_U | GA_U | |
| No. of sub-data sets | 158 | 89 | 481 | 244 | 127 | 65 |
| GA population size | — | 50 | — | 25 | — | 30 |
| GA generations | — | 150 | — | 500 | — | 150 |
| GA R weight | — | 1 (default) | — | 1 (default) | — | 1 (default) |
| GA I weight | — | 800 | — | 300 | — | 2000 |
| GA CC1/2 weight | — | 0 (default) | — | 100 | — | 500 |
| GA groups | — | 3 (default) | — | 3 (default) | — | 3 (default) |
| Sub-data-set R meas inner (average, standard deviation) (%) | 29.8, 34.7 | 18.7, 22.8 | 43.7, 55.9 | 34.7, 52.6 | 15.3, 18.9 | 7.5, 9.5 |
| Sub-data-set 〈I/σ(I)〉inner (average, standard deviation) | 7.4, 6.0 | 10.1, 6.0 | 5.0, 4.1 | 5.8, 4.5 | 10.9, 6.7 | 14.8, 6.0 |
| Sub-data-set completeness (average, standard deviation) (%) | 45.0, 4.6 | 45.4, 4.4 | 16.7, 2.1 | 16.9, 1.9 | 42.9, 4.9 | 42.8, 4.1 |
| Resolution range (Å) | 100–1.65 | 100–1.65 | 100–2.19 | 100–2.2 | 100–2.1 | 100–2.1 |
| Total No. of reflections | 6376244 | 3539280 | 1439894 | 744145 | 20422032 | 10464700 |
| No. of unique reflections | 75325 | 75344 | 22344 | 22167 | 109116 | 108537 |
| Completeness (inner, outer, overall) (%) | 99.6, 100, 100 | 99.5, 100, 100 | 100, 58.1, 96.4 | 100, 9.2, 91.0 | 99.9, 99.4, 100 | 99.9, 81.3, 98.6 |
| Multiplicity (inner, outer, overall) | 96.67, 81.85, 84.65 | 53.34, 45.59, 46.97 | 86.12, 9.4, 64.44 | 43.82, 3.102, 33.156 | 230.61, 326.48, 187.15 | 118.17, 38.01, 96.41 |
| R merge ‡ (inner, outer, overall) (%) | 41.1, 426.5, 71.0 | 30.3, 462.6, 58.2 | 66.9, 88.2, 60.1 | 66.1, 66.6, 55.5 | 94.8, 159.1, 87.5 | 81.6, 135.1, 64.6 |
| R meas ‡ (inner, outer, overall) (%) | 41.4, 429.1, 71.4 | 30.6, 467.7, 58.8 | 67.3, 92.6, 60.5 | 66.9, 75.4, 56.2 | 95.0, 160.2, 87.7 | 81.9, 137.0, 64.9 |
| 〈I/σ(I)〉 (inner, outer, overall) | 25.82, 1.4, 9.68 | 24.83, 1.57, 9.67 | 28.65, 2.71, 16.95 | 26.71, 1.98, 15.93 | 102.11, 2.69, 24.62 | 96.13, 2.55, 23.71 |
| SigAno (inner, outer, overall) | 1.443, 0.610, 0.921 | 1.402, 0.625, 0.932 | 1.755, 0.67, 0.971 | 1.651, 0.749, 0.938 | 3.435, 0.746, 1.077 | 3.518, 0.71, 1.016 |
| CC1/2 (inner, outer, overall) | 98.2, 61.2, 99.3 | 99.4, 61.8, 99.6 | 98.5, 60.8, 98.6 | 98.9, 50.3, 99.1 | 100, 64.2, 99.9 | 99.8, 58.1, 99.9 |
| CCanom (inner, outer, overall) | 58, 4, 20 | 66, 1, 22 | 22, −10, 9 | 16, −17, 15 | 87.2, 0, 14 | 91, 3, 18 |
†
From Zander et al. (2016 ▸).
‡
R
merge = 
and R
meas = 
.