Table 1.
Summary of crystallographic data
| Data collection statistics | |
| Unit cell dimensions, Å | a = b = 91.67, c = 38.33 |
| Space group | P3121 |
| Resolution, Å | 22.0–2.5 |
| Measured reflections | 21,762 |
| Unique reflections | 6,564 |
| Completeness of data (%)* | 99.4 (96.7) |
| Rmerge (%)*† | 9.9 (45.1) |
| 〈F/σF〉* | 19.8 (4.6) |
| Multiplicity* | 3.3 (3.0) |
| Refinement statistics | |
| Resolution, Å | 8.0–2.5 |
| R factor/free R factor (%), F > 0‡ | 21.4/29.1 |
| rmsd bond length, Å | 0.006 |
| rmsd bond angle, deg | 1.42 |
rmsd, Root-mean-square deviation.
*
Values given in parenthesis are for the highest resolution shell.
†
Agreement between intensities of repeated measurements of the same reflections and can be defined as: Σ (Ih,i − 〈Ih〉)/Σ Ih,i, where Ih,i are individual values and 〈Ih〉 is the mean value of the intensity of reflection h.
‡
The free R factor was calculated with the 10% data omitted from the refinement [test set, prepared using dataman (40), using RFree SPhere option].