TABLE 4.
N46-MT-WQ-IDL diffraction data and refinement statistics
| Parameter | Valuea |
|---|---|
| Crystallographic data | |
| Resolution (Å) (range) | 39.60–2.80 (2.85–2.80) |
| Wavelength (Å) | 0.97853 |
| No. of reflections measured | 12,543 |
| Avg redundancy | 2.5 (2.45) |
| Mean I/σ(I) | 10.73 (1.79) |
| Completeness (%) | 89.3 (90.7) |
| Rmergeb | 0.079 (0.288) |
| Refinement statistics | |
| Space group | P21 |
| Cell parameters | |
| a (Å) | 55.42 |
| b (Å) | 79.24 |
| c (Å) | 70.94 |
| β (°) | 111.24 |
| No. of reflections in working set | 11,375 |
| No. of reflections in test set | 634 |
| Rcrystc | 0.2371 |
| Rfreed | 0.2759 |
| RMSD bonds (Å)e | 0.004 |
| RMSD angles (°) | 0.465 |
| Average B factor (Å2) | 54.40 |
| No. of waters | 7 |
| MolProbity results | |
| Ramachandran outliers (%) | 0 (0.00) |
| Ramachandran favored (%) | 404 (97.58) |
| Clash score | 6.94 |
a
Values in parentheses indicate the corresponding statistics in the highest-resolution shell.
b
Rmerge = (Ii − >Ii<|)/Ii|, where Ii is the integrated intensity of a given reflection.
c
Rcryst = (||Fo| − |Fc||)/|Fo|, where Fo and Fc denote observed and calculated structure factors, respectively.
d
Rfree is equivalent to Rcryst but calculated using randomly chosen 5% reflections, which were excluded from the refinement process,s as the test set.
e
RMSD, root mean square deviation.