Table 1.
Summary of data collection and refinement statisticsa
| T89N/E91A ONC·5′-AMP | Wild-type ONC·d(AUGA) | |
|---|---|---|
| Space group | P212121 | P21212 |
| Unit cell parameters (Å) | a=29.0, b=52.1, c=66.1 | a=129.2, b=26.1, c=32.5 |
| Data collection statistics | ||
| Resolution range (Å) | 66.14–1.65 (1.70–1.65) | 64.62–1.90 (1.95–1.90) |
| Number of reflections (measured/unique) | 336231/12645 | 91217/9270 |
| Completeness (%) | 99.9 (99.6) | 99.7 (95.9) |
| Rmergeb | 0.054 (0.663) | 0.125 (0.517) |
| Redundancy | 26.6 (5.1) | 9.8 (3.3) |
| Mean σ/I | 40.66 (3.32) | 12.30 (2.52) |
| Refinement statistics | ||
| Resolution range (Å) | 40.93–1.65 | 32.49–1.90 |
| Number of reflections (total/test) | 12597/612 | 9229/441 |
| Rcrystc/Rfreed | 0.165/0.217 | 0.178/0.240 |
| RMSD bonds (Å) | 0.010 | 0.013 |
| RMSD angles (deg) | 1.718 | 1.415 |
| Average B factor (Å2) | 19.35 | 16.60 |
| Number of water molecules | 196 | 155 |
| Ramachandran favored (%) | 98.1 | 100.0 |
| Ramachandran allowed (%) | 1.9 | 0.0 |
a
Values in parentheses are for the highest-resolution shell
b
Rmerge = ΣhΣi∣Ii–⟨I(h)⟩∣/ΣhΣiIi(h), where Ii(h) is the intensity of an individual measurement of the reflection and <I(h)> is the mean intensity of the reflection.
c
Rcryst = Σh∥Fobs∣–∣Fcalc∥/Σh∣Fcalc∣, where Fobs and Fcalc are the observed and calculated structure factor amplitudes, respectively.
d
Rfree was calculated as Rcryst using 5.0% of the randomly selected unique reflections that were omitted from structure refinement.