Table 2. Data Collection and Refinement Statistics (Molecular Replacement)a.
| A2 (5NIT) | F9 (5NIW) | |
|---|---|---|
| Data Collection | ||
| space group | P3221 | P3221 |
| cell dimens | ||
| a, b, c (Å) | 128.7, 128.7, 77.7 | 128.1, 128.1, 77.7 |
| α, β, γ (deg) | 90.0, 90.0, 120.0 | 90.0, 90.0, 120.0 |
| resolution range (Å) | 45.3–1.9 | 42.0–1.8 |
| Rmerge (%) | 13.6 (4.2/76) | 15.7 (3.8/82) |
| I/σ(I) | 12.6 (34.8/2.6) | 12.1 (29.8/2.8) |
| completeness (%) | 98.1 (99.8/88.1) | 98.3 (99.8/88.7) |
| redundancy | 8.2 (10.2/6.6) | 11.1 (11.1/10.4) |
| Refinement | ||
| resolution (Å) | 1.86 | 1.80 |
| no. of unique rflns | 61296 (2106/7940) | 67817 (2333/8856) |
| Rwork/Rfree (%) | 16.5/20.4 | 15.4/19.1 |
| no. of water molecules | 427 | 364 |
| B factors | ||
| protein | 19.6 | 24.2 |
| FAD | 15.6 | 19.4 |
| water | 28.9 | 33.3 |
| RMS deviations | ||
| bond lengths (Å) | 0.019 | 0.022 |
| bond angles (deg) | 1.94 | 2.20 |
| Ramachandran plot | ||
| favored region | 561 | 557 |
| allowed region | 18 | 17 |
| outlier region | 0 | 0 |
a
Values in parentheses are for the lowest- and highest-resolution shells.