Table 1.
Scaling and refinement statistics
| Characteristic | Valuea for data set no.: |
||
|---|---|---|---|
| 1 | 2 | 3 | |
| Space group | C2 | C2 | C2 |
| Unit cell dimensions (Å) | |||
| a | 442.9 | 435.6 | 438.5 |
| b | 411.1 | 407.0 | 407.2 |
| c | 301.8 | 299.2 | 297.5 |
| β (°) | 95.88 | 95.73 | 95.27 |
| Resolution limit (Å range) | 35.0–4.2 (4.39–4.20) | 35.0–4.3 (4.50–4.30) | 35.0–4.4 (4.60–4.40) |
| Completeness (%) | 55.3 (29.4) | 45.4 (44.5) | 43.4 (40.8) |
| Rmergeb | 10.0 (26.0) | 10.3 (25.8) | 14.4 (39.6) |
| Avg redundancy | 1.5 (1.2) | 2.2 (2.1) | 2.1 (1.5) |
| <I>/<σI> | 5.52 (1.86) | 7.50 (2.02) | 4.94 (1.92) |
| Reciprocal space correlation coefficient of Fobs and Fcalc after convergence of map | 0.86 (0.63) | 0.89 (0.73) | 0.85 (0.69) |
| R-factor | 0.303 (0.432) | ||
| Avg B-factor | 113.4 | ||
| Ramachandran plot outliers (%)c | 3.7 | ||
| Ramachandran plot of most-favored regions (%)c | 82.8 | ||
| Rotamer outliersc | 2.6 | ||
| RMSD, bonds (Å) | 0.011 | ||
| RMSD, angles (°) | 1.25 | ||
| No. of unique reflections | 214,730 | 159,098 | 147,418 |
a
Values in parentheses are for the high-resolution bin.
b
Rmerge = ∑h∑j |Ihj − <Ih>|/∑∑|Ihj|.
c
Determined according to the criterion of Molprobity (16).