Table 1. Data collection and refinement statistics.
| Data collection | |
| Space group | P212121 |
| Unit cell (Å) | a = 51.45, b = 78.31, c = 80.14 |
| Observed reflections | 869858 |
| Unique reflections | 137982 |
| Resolutions (Å) | 56.00–1.06 (1.08–1.06) |
| Completeness | 94.1 (74.1) |
| R merge (%)† | 8.1 (57.3) |
| I/σ(I) | 28.2 (1.4) |
| Refinement statistics | |
| Resolution (Å) | 56.00–1.06 |
| Reflections | 131177 |
| Total atoms | 3358 |
| R work (%)‡ | 14.0 |
| R free (%)§ | 16.5 |
| R.m.s. deviations | |
| Bond length (Å) | 0.030 |
| Bond angle (°) | 2.2 |
Values in parentheses are for the highest-resolution shell.
†
R merge = ΣhΣj|I hj− 〈I h〉|/ΣhΣj|I hj|, where h represents a unique reflection and j represents symmetry-equivalent indices. I is the observed intensity and 〈I〉 is the mean value of I.
‡
R work = Σ|F obs − F calc|/ΣF obs, where F obs and F calc are the observed and calculated structure-factor amplitudes, respectively.
§
The R free value was calculated with a random 5% subset of all reflections excluded from the refinement.