Table 1. X-ray data collection and refinement.
| ROCK (535–700) | ROCK (535–709) | |
| Data collection | ||
| Wavelength, Å | 0.97914 | 0.97950 |
| Space group | P43212 | P1 |
| a, b, c, Å (α, β, γ, deg.) | 84.6, 84.6, 340.1 | 35.1, 63.5, 90.5 (76.6, 89.1, 89.4) |
| Resolution (a*, b*, c*, Å) | 2.92, 2.92, 2.33 | 2.40, 2.40, 2.40 |
| Unique reflections | 69169 | 27910 |
| Redundancy | 30.4 (25.6) | 1.9 (1.8) |
| Completeness, % | 67.6 (14.5) | 94.3 (71.8) |
| I/σ | 30.7 (13.2) | 12.9 (3.2) |
| Rsym, %† | 12.0 (33.4) | 5.5 (21.0) |
| Phasing | ||
| Figure of merit (acentric/centric) | 0.46/0.09 | |
| Refinement | ||
| Resolution range, Å | 42.1−2.33 | |
| R-factor/Rfree ‡ | 0.239/0.286 | |
| Bond length deviation, Å | 0.009 | |
| Bond angle deviation, ° | 1.1 | |
| Average B factor, Å2 | 80.0 | |
| Ramachandran plot, % | ||
| Preferred region (outlier) | 98.8 (0) | |
Values in parentheses are for the outer shell (2.41−2.33 Å) for ROCK(535–700), and (2.49−2.40 Å) for ROCK (535–709).
†
R sym = ∑h∑i| Ii(h) - <I(h)>| /∑h∑iIi(h), where Ii(h) is the ith measurement and <I(h)> is the mean of all measurements of I(h) for Miller indices h.
‡
R = ∑(| Fobs| - | Fcalc|)/∑| Fobs|. R free is obtained for a test set of reflections (5.3% of total).