Table 1. Summary of data-collection and refinement statistics.
Values in parentheses are for the highest resolution shell.
| Data-collection statistics | |
| X-ray source | BL38B1, SPring-8 |
| Wavelength (Å) | 1.0000 |
| Temperature (K) | 100 |
| Resolution (Å) | 34.65–2.20 (2.28–2.20) |
| Space group | C2221 |
| a, b, c (Å) | 47.815, 96.191, 138.617 |
| α, β, γ (°) | 90, 90, 90 |
| R merge † (%) | 7.7 (53.3) |
| 〈I/σ(I)〉 | 38.0 (4.7) |
| No. of observed reflections | 180567 |
| No. of unique reflections | 16503 |
| Completeness (%) | 99.0 (98.6) |
| Multiplicity | 10.9 (10.9) |
| Refinement statistics | |
| Resolution (Å) | 34.65–2.20 |
| Reflections (working/test) | 15654/839 |
| R work ‡ | 0.198 |
| R free § | 0.268 |
| R.m.s.d., bond lengths (Å) | 0.02 |
| R.m.s.d., bond angles (°) | 1.86 |
| Average B value (Å2) | 46.7 |
| Ramachandran plot¶ | |
| Most favored region (%) | 95.2 |
| Allowed regions (%) | 4.2 |
| Outliers (%) | 0.6 |
| PDB code | 3w8q |
†
R merge = \textstyle \sum_{hkl}\sum_{i}|I_{i}(hkl)- \langle I(hkl)\rangle|/\textstyle \sum_{hkl}\sum_{i}I_{i}(hkl), where Ii (hkl) is the observed intensity and 〈I(hkl)〉 is the average intensity for multiple measurements.
‡
R work = \textstyle \sum_{hkl}\big ||F_{\rm obs}|-|F_{\rm calc}|\big |/ \textstyle \sum_{hkl}|F_{\rm obs}|, where F obs is the observed structure factor and F calc is the calculated structure factor.
§
R free is the same as R work but calculated using 5% of the data that were not included in any refinement calculations.
¶
Ramachandran plot values were given by Coot (Emsley et al., 2010 ▸).