Table 1. Data-collection statistics.
Values in parentheses are for the last resolution shell.
| Native | Pt derivative | |
|---|---|---|
| Crystal dimensions (µm) | ∼100 × 100 × 50 | ∼100 × 100 × 50 |
| Source | BM14, ESRF | PXIII, SLS |
| Wavelength (Å) | 0.979 | 1.068 |
| No. of images | 360 | 720 |
| Oscillation per image (°) | 1 | 0.5 |
| Unit-cell parameters (Å) | a = 34.73, b = 68.71, c = 120.03 | a = 35.07, b = 68.99, c = 120.77 |
| Space group | P212121 | P212121 |
| Resolution (Å) | 50.00–2.00 (2.03–2.00) | 68.9–1.83 (1.93–1.83) |
| Reflections (total/unique) | 172506/20201 | 366357/26698 |
| Completeness (total/anomalous) (%) | 99.7 | 99.7/98.2 |
| Multiplicity | 8.5 (7.4) | 13.7 (12.5) |
| Rmerge† | 0.12 (0.45) | 0.08 (0.45) |
| 〈I/σ(I)〉 | 19.8 (3.4) | 24.9 (5.6) |
| Mosaicity (°) | 0.8 | 0.47 |
| No. of molecules in asymmetric unit | 1 | 1 |
| Solvent content (%) | 48.0 | 49 |
| Substructure solution: SHELX | ||
| No. of sites | — | 2 |
| CCall/CCweak | — | 0.48 |
| PATFOM | — | 98.67 |
| Phasing: SHARP | ||
| FOM | — | 0.38 |
| Phasing power (iso/ano) | — | 1.04/1.7 |
| Model building: ARP/wARP | ||
| No. of residues built | — | 282 [of 310] |
| No. docked in sequence | — | 279 [98%] |
| Score | — | 2.26 |
| Rwork (%) | — | 20.9 |
| Rfree (%) | — | 27.3 |
†
R
merge = 
, where Ii(hkl) is the ith observation of reflection hkl and 〈I(hkl)〉 is the weighted average intensity for all observations i of reflection hkl.