Table 1.
Data collection and refinement statistics
| Data collection | |
| X-ray source | PLS-7A |
| X-ray wavelength (Å) | 1.000 |
| Space group | P212121 |
| Unit cell parameters (Å) | a = 46.862, b = 76.523, c = 208.158 |
| Resolution range (Å) | 50.0−2.60 (2.64−2.60)a |
| Total/unique reflections | 101,039/22,727 |
| Completeness (%) | 94.5 (81.9) |
| I/σI | 15.7 (2.1) |
| R merge (%)b | 10.5 (37.5) |
| Redundancy | 4.4 (2.2) |
| Model refinement | |
| Rwork/Rfreec | 0.222/0.260 |
| Number of nonhydrogen atoms | |
| Protein/water | 4,455/35 |
| Average B factor (Å2) | |
| Protein/water | 53.4/39.4 |
| R.m.s. deviations | |
| Bond lengths (Å)/angles (°) | 0.001/0.400 |
| Ramachandran plot (%) | |
| Favored/outliers | 96.36/0.00 |
| Rotamer outliers (%) | 0.20 |
| Overall MolProbity score | 1.45 |
| PDB code | 6L4O |
aValue in parentheses are for the highest-resolution shell.
b R merge = Σh Σi | I(h)i – < I(h) > | / Σh ΣiI(h)i, where I(h) is the intensity for reflection h, Σh is the sum for all reflections, and Σi is the sum for i measurements of reflection h.
c R = Σ | |Fobs| – |Fcalc| | / Σ |Fobs|, where Rfree is calculated for a randomly chosen 5% of reflections, which were not used for structure refinement, and Rwork is calculated for the remaining reflections.