Table 2. Data collection and S-SAD phasing statistics.
| Dataset1 SAD 0 Kappa* | Dataset2 SAD 40 Kappa* | Dataset3 SAD 80 Kappa* | Merged SAD* | Dataset4 Native# | |
|---|---|---|---|---|---|
| Space group | R32 | R32 | R32 | R32 | R32 |
| Unit-cell parameters | |||||
| a (Å) | 119.49 | 119.47 | 119.45 | 119.48 | 119.36 |
| b (Å) | 119.49 | 119.47 | 119.45 | 119.48 | 119.36 |
| c (Å) | 158.09 | 157.95 | 157.93 | 158 | 158 |
| Wavelength (Å) | 1.771 | 1.771 | 1.771 | 1.771 | 0.95372 |
| Detector distance | 102.17 | 102.17 | 102.17 | – | 119.30 |
| Oscillation | 1 | 1 | 1 | – | 0.5 |
| No of images | 360 | 360 | 360 | 1080 | 400 |
| Total reflections | 494720 (45039) | 492603 (45736) | 490806 (42860) | 1479455 (134513) | 829874 (106878) |
| Unique reflections | 22886 (2237) | 22714 (2212) | 22847 (2230) | 22848 (2242) | 70495 (10235) |
| Resolution range (Å) | 50–2.18 | 50–2.18 | 50–2.18 | 50–2.18 | 22.71–1.49 |
| Completeness (%) | 100.0 (99.6) | 99.8 (98.4) | 99.9 (99.4) | 100 (99.1) | 99.9 (100) |
| Redundancy | 21.6 (20.1) | 21.7 (20.7) | 21.5 (19.2) | 64.8 (60.0) | 11.8 (10.4) |
| Mean I/(I) | 32.9 (7.8) | 36.0 (7.2) | 34.3 (6.2) | 59.8 (12.3) | 21.1 (4.3) |
| Rmerge† (%) | 8.5 (40.1) | 8.8 (44.9) | 9.1 (46.9) | 8.8 (44.7) | 6.3 (49.9) |
| Rmeas†† | 8.7 (41.1) | 9.0 (46.0) | 9.3 (48.1) | 8.9 (45.1) | 6.5 (52.4) |
| Rpim††† | 1.9 (9.1) | 1.9 (10.1) | 2.0 (10.9) | 1.1 (5.8) | 1.9 (15.9) |
| CC1/2 | 0.999 (0.984) | 0.999 (0.984) | 0.999 (0.978) | 1.000 (0.994) | 0.999 (0.934) |
†Rmerge = ΣhklΣi|Ii(hkl) − <I(hkl)> |/Σhkl ΣiIi(hkl) where Ii(hkl)is the ith measurement of the intensity of reflection hkl and <I(hkl)> is the mean intensity of reflection hkl.
††Rmeas (redundancy-independent Rmerge) = Σhkl[Nhkl/(Nhkl − 1)]1/2Σi|Ii(hkl) − <I(hkl)> |/Σhkl ΣiIi(hkl).
†††Rpim (precision-indicating Rmerge) = Σhkl[1/(Nhkl − 1)]1/2Σi|Ii(hkl) − <I(hkl)> |/Σhkl ΣiIi(hkl).
*Data processed using HKl2000 and merging statistics calculated using Phenix.
#Data processed using imosflm.