Table 2.
Data collection and refinement statistics
| Data | AncFMO1 (PDB: 7AL4) | |
|---|---|---|
| Number of crystals | 2 | |
| Aimless | STARANISO | |
| Data collectiona | ||
| Resolution range (Å)b | 49.100–3.000 (3.041–3.000) | |
| Space group | P 21 | |
| Unit cell (Å), (°) | 115.92 92.453,156.69 | 90 95.122 90 |
| Total reflections | 437,615 (22,096) | - |
| Unique reflections | 66,237 (3899) | 39,983 (567) |
| Multiplicity | 6.6 (5.0) | - |
| Completeness (%) | 99.7 (98.8) | 60.2 (14.1) |
| Completeness ellipsoidal (%) | - | 99.5 (94.8) |
| Mean I/simga (I) | 3.4 (0.3) | 5.5 (1.1) |
| Rmerge | 0.245 (7.993) | - |
| CC1/2 | 0.994 (0.028) | - |
| Refinement | ||
| R-work (%) | - | 22.8 |
| R-free (%) | - | 26.4 |
| Number of non–hydrogen atomsc | - | 17,079 |
| RMS (bonds) Å | - | 0.004 |
| RMS (angles) ° | - | 1.359 |
| Ramachandran favored (%) | - | 82.6 |
| Ramachandran allowed (%) | - | 11.2 |
| Ramachandran outliers (%) | - | 6.2 |
| Average B-factor | - | 82 |
AncFMO, ancestral flavin-containing monooxygenase.
The final data set was measured by combining two previously merged reflection files, derived from two crystals, which were then corrected for anisotropy using STARANISO (49). The refined data are derived from the anisotropic corrected data. Values in parentheses are for the highest resolution shell. The asymmetric unit contained 4 protein molecules for AncFMO1.
a
The data set was measured after merging reflection files from two crystals.
b
Values in parentheses are for highest resolution shell.
c
The asymmetric unit contained four protein molecules, respectively.