Table 1. Statistics on qualities of diffraction data sets, phasing and refined models.
| Data and MIR/AS phasing | |||
| Data Set | Nativea | Pb | Pt |
| Wavelength (Å) | 1.54178 | 0.89197 | 0.98197 |
| Resolution (Å) | 2.03 | 1.77 | 2.80 |
| No. unique reflections | 14,999 | 22,616 | 5,596 |
| Rmerge | 0.066 | 0.053 | 0.084 |
| Completeness | 97.4 | 99.3 | 95.1 |
| Mean figure of merit for MIR/AS | 0.48 | ||
| Model refinement | |||
| Rwork (%) | 21.0 (36.3) | 20.4 (27.0) | 19.8 (22.9) |
| Rfree (%)b | 25.5 (38.5) | 24.7 (29.1) | 25.8 (30.3) |
| No. of residues | 1,687 | 1,659 | 1,677 |
| No. of non protein atoms | 122 | 130 | 32 |
| Mean B factor (Å2) | 45.0 | 40.7 | 36.9 |
| Rmsd for bond lengths (Å) | 0.013 | 0.01 | 0.018 |
| Rmsd for bond angles (°) | 1.5 | 1.2 | 1.6 |
| Ramachandran plot (%) | |||
| Favored | 96.6 | 95.6 | 95.0 |
| Allowed | 3.4 | 4.4 | 5.0 |
| Disallowed | 0 | 0 | 0 |
a
Both native and derivatized crystals have the symmetry of space group C2.
b
10% of total reflections were set aside for the Rfree calculation.