Table 1. Crystallographic data statistics.
| ATPγS crystals
|
||||
|---|---|---|---|---|
| λ1 | λ2 | λ3 | ADP crystals | |
| X-ray wavelength, Å | 0.9641 | 0.9797 | 0.9795 | 1.0000 |
| Resolution, Å | 100-3.45 | 100-3.8 | 100-3.9 | 100-4.1 |
| No. of reflections | 368,979 | 332,036 | 215,479 | 329,382 |
| No. of unique reflections | 73,704 | 51,623 | 50,659 | 45,400 |
| Rsym | 0.100 (0.504) | 0.138 (0.583) | 0.123 (0.522) | 0.096 (0.475) |
| Completeness, % | 97.8 (86.6) | 91.2 (61.7) | 94.8 (59.2) | 94.0 (83.5) |
| I/σ | 15.1 (2.1) | 12.2 (2.3) | 10.7 (1.7) | 12.7 (2.4) |
| Unit cell edges, Å | a = 98.45 | a = 98.29 | a = 98.19 | a = 98.21 |
| (P212121) | b = 106.46 | b = 106.45 | b = 106.43 | b = 106.57 |
| c = 535.72 | c = 535.25 | c = 536.10 | c = 535.83 | |
| Highest resolution shell, Å | 3.53-3.45 | 3.89-3.80 | 3.99-3.90 | 4.20-4.10 |
| Rwork, % | 31.5 | 36.9 | ||
| Rfree, % | 35.0 | 36.6 | ||
Multiwavelength anomalous dispersion analysis of ATPγS and ADP crystals. The values in parentheses are for the highest resolution shell. Rsym = ΣhklΣi |Ii(hkl) - 〈I(hkl)〉| /ΣhklΣi Ii(hkl), where I(hkl) is the intensity measurement and 〈I(hkl)〉 is the mean intensity for multiply recorded reflections. Rwork and Rfree = Σ‖Fo| - |Fc‖/|Fo| for the reflections in the working and test sets, respectively. The Rfree value was calculated by using a randomly selected 10% of the reflections that were omitted during refinement.