Table 1.
Data collection and refinement statistics for cowpox vCCI
| I | II | III | |||
|---|---|---|---|---|---|
| Data collection | |||||
| Diffraction data | Native 1 | Native 2 | Gd3+ | SeMet | SeMet + Gd3+ |
| Space group | C2221 | C2221 | C2221 | C2221 | C2221 |
| Resolution, Å | 2.82 | 1.85 | 3.60 | 3.40 | 3.40 |
| Total observations | 54,518 | 176,998 | 23,305 | 31,592 | 53,803 |
| Unique reflections | 11,986 | 46,769 | 5,037 | 7,094 | 7,098 |
| Completeness, % | 97.7 (98.5) | 87.7 (66.6) | 80.9 (85.9) | 99.1 (95.4) | 99.0 (98.3) |
| Rsym, % | 9.2 (23.1) | 6.5 (15.0) | 6.2 (7.0) | 74 (11.1) | 7.6 (11.4) |
| Rderiv, % | 14.9 (14.8) | 11.7 (18.0) | 17.4 (20.2) | ||
| Phasing power | 1.48 (0.98) | 1.23 (0.78) | 1.57 (1.08) | ||
| Figure of merit | 0.62 (a) | 0.74 (c) | |||
| Refinement statistics | |||||
| Resolution range, Å | 20–1.85 | ||||
| No. reflections in working set | 45,823 | ||||
| Rcryst | 0.212 | ||||
| Rfree | 0.244 | ||||
| rms deviation from ideal geometry | |||||
| Bond length, Å | 0.007 | ||||
| Bond angles, ° | 1.43 | ||||
| Average B factors | |||||
| Protein atoms, Å2 | 26.7 | ||||
| Solvent molecules, Å2 | 39.2 | ||||
| Anisotropic B factor, Å2 | B11 = 2.291, B22 = −5.156, B33 = 2.86 | ||||
| Bulk solvent correction | B = −3.603 Å2 k = 0.38 e/Å3 | ||||
Rsym = ΣhΣi|Ii(h) − 〈I(h〉)|ΣhΣiIi(h), where Ii(h) is the ith measurement and 〈I(h)〉 is the weighted mean of all measurements of I(h). Rderiv = Σh| |Fderiv(h)| − |Fnative1(h)| |/Σh|Fnative1(h)|. Phasing power = 〈|FH|〉/E, where 〈|FH|〉 is the structure factor amplitude for the heavy atom and E is the estimated lack-of-closure error. Rcryst and Rfree = Σh| |F(h)obs| − |F(h)calc| |/Σh|F(h)obs| for reflections in the working and test sets, respectively. Numbers in parentheses are for final shell.