Table 1. X-ray data collection and refinement statistics.
|
CrIFT801-654
EMP soak |
CrIFT80 (fl) native | |
|---|---|---|
| PDB code | 5N4A | |
| Data collection and scaling | Anomalous signal from Hg to ~ 4 Å | |
| Wavelength (Å) | 1.0077 | 1.0000 |
| Resolution range (Å) |
50–2.98 (3.13–2.98) |
47–1.79 (1.90–1.79) |
| Space group | P3112 | C2221 |
| Unit cell (Å) | a = 139.2 b = 139.2 c = 147.7 α = β = 90 γ = 120.0 |
a = 82.8 b = 195.4 c = 117.5 α = β = γ = 90.0 |
| Total reflections | 1356277 (160974) | 718465 (109362) |
| Unique reflections | 33336 (4251) | 173548 (27521) |
| Multiplicity | 40.7 (37.9) | 6.6 (6.3) |
| Completeness (%) | 99.5 (96.5) | 99.5 (97.3) |
| Mean I/sigma(I) | 19.8 (2.8) | 11.3 (1.0) |
| R-merge | 0.225 (1.82) | 0.095 (1.40) |
| CC½ | 0.999 (0.817) | 0.998 (0.435) |
| Refinement | ||
| Number of reflections | 173479 (27521) | |
| Number of atoms (non-solvent) | 5286 | |
| Water (solvent) | 768 | |
| R-work | 0.175 (0.324) | |
| R-free | 0.208 (0.351) | |
| Ramachandran favoured (%) | 97.14 | |
| Ramachandran allowed (%) | 2.81 | |
| Ramachandran outliers (%) | 0.15 | |
| RMS bonds (Å) | 0.0074 | |
| RMS angles (°) | 1.1 | |
| Rotamer outliers (%) Clashscore |
1.2 13.2 |
|
| Average B- Factors (Å2) |
28.2 |