TABLE 1.
Data collection and refinement statistics
| Data collection | |
| Wavelength | 0.9792 |
| Resolution (Å)a | 20–2.8 (2.9–2.8) |
| Space group | P212121 |
| Cell dimensions a, b, c (Å) | 119.37, 186.31, 191.17 |
| Total reflections | 399,189 (40,808) |
| Unique reflections | 104,697 (10,403) |
| Redundancy | 3.8 (3.9) |
| Completeness (%) | 99.3 (100) |
| I/σI | 22.3 (2.1) |
| Rmerge (%)b | 4.3 (64.3) |
| Wilson B-factor (Å2) | 74.04 |
| Refinement | |
| Rwork/Rfree (%) | 19.1/23.6d |
| No. atoms | |
| Total | 16,313 |
| Protein | 15,980 |
| Average B-factors (Å2) | |
| Overall | 71.8 |
| Protein | 71.9 |
| Water | 64.7 |
| Root mean square deviations | |
| Bond lengths (Å) | 0.009 |
| Bond angles (°) | 1.189 |
| Ramachandran plot statisticsc | |
| Favored (%) | 94.2 |
| Disallowed (%) | 0.3 |
a High resolution shell is shown in parentheses.
b Rmerge = {ΣhklΣi|Ii(hkl) − i(hkl)|}/{ΣhklΣi|Ii(hkl)|}, where i(hkl) is the average value of the intensity of reflection (hkl) in the data set, and Ii(hkl) is the intensity of the ith observation of that reflection.
c Statistics calculated with MolProbity (56).
d The free R factor is calculated for a “test” set of reflections, which were not included in the refinement (5%).