Table 1. Data-collection and refinement statistics.
Values in parentheses are for the highest resolution shell.
| Data collection | |
| Wavelength (Å) | 0.95370 |
| Space group | P6522 |
| Unit-cell parameters (Å, °) | a = b = 92.22, c = 365.12, α = β = 90, γ = 120 |
| Resolution (Å) | 33.39–2.55 (2.66–2.55) |
| Observed reflections | 342621 |
| Unique reflections | 33107 |
| R merge † (%) | 13.3 (78.4) |
| 〈I/σ(I)〉 | 9.3 (2.0) |
| CC1/2 ‡ | 0.996 (0.766) |
| Completeness (%) | 99.9 (100) |
| Multiplicity | 9.6 (9.7) |
| Refinement | |
| Resolution (Å) | 33.39–2.55 (2.61–2.55) |
| Reflections in working set | 29544 |
| Reflections in test set | 1581 |
| R work (%) | 25.9 (36.4) |
| R free § (%) | 28.7 (39.2) |
| No. of non-H atoms | |
| Protein | 4775 |
| Ligand/ion | 94 |
| Water | 4 |
| B factors (Å2) | |
| Protein | 63.4 |
| Ligand/ion | 77.7 |
| Water | 40.0 |
| R.m.s. deviations¶ | |
| Bond lengths (Å) | 0.004 |
| Bond angles (°) | 0.8 |
| Ramachandran plot†† | |
| Most favoured (%) | 96.6 |
| Allowed (%) | 3.1 |
| Outliers (%) | 0.3 |
| PDB code | 4xs0 |
†
R merge = \textstyle \sum_{hkl}\sum_{i}|I_{i}(hkl)- \langle I(hkl)\rangle|/\textstyle \sum_{hkl}\sum_{i}I_{i}(hkl).
‡
Values of CC1/2 according to Karplus & Diederichs (2012 ▸).
§
R free was calculated using 5% of the reflections, which were chosen at random and excluded from the data set.
¶
Deviations from ideal values (Engh & Huber, 1991 ▸).
††
Calculated using MolProbity (Chen et al., 2010 ▸).