Table 1.
Crystallographic data collection and refinement statistics
| Space group | P212121 |
| Unit cell, Å | a = 69.31, b = 89.52, c = 93.96 |
| Resolution, Å | 64–1.4 |
| Number of observed reflections | 731,202 |
| Number of unique reflections | 115,006 |
| Completeness (%) overall (final shell) | 99.2 (93.7) |
| I/σ(I) overall (final shell) | 72.3 (28.5) |
| Rsym (%)* overall (final shell) | 4.2 (9.2) |
| Wilson B factor, Å2 | 11.6 |
| Rcryst, %† | 17.6 |
| Rfree, %‡ | 19.3 |
| Number of atoms | 5,626 |
| Average overall B factor, Å2 | 12.4 |
| rms bond lengths, Å | 0.005 |
| rms bond angles, ° | 1.4 |
*
Rsym = Σhkl(ΣI(|Ihkl,I − 〈Ihkl〉|))/Σhkl,IIkhl,I, where Ihkl,I is the intensity of an individual reflection, and 〈Ihkl〉 is the mean intensity of that reflection.
†
Rcryst = Σhkl(∥Fobshkl| − |Fcalchkl∥)/|Fobshkl|, where |Fobshkl| and |Fcalchkl| are the observed and calculated structure factor amplitudes for reflections used during refinement (working set).
‡
Rfree is equivalent to Rcryst but calculated with reflections omitted from the refinement process (test set).