Table 1.
Crystallographic Data and Model Refinement Statistics
| Crystal | SPN/IFS | IFS | ||||
|---|---|---|---|---|---|---|
| Peak | Inflection | Remote | Peak | Inflection | Remote | |
| Resolution (Å) | 42.72–2.8 (2.90–2.80)a | 42.64–2.8 (2.90–2.80) | 42.72–2.8 (2.90–2.80) | 46.8–2.5 (2.59–2.5) | 46.8–2.5 (2.59–2.5) | 46.8–2.5 (2.59–2.5) |
| λ | 0.97892 | 0.97938 | 0.99510 | 0.97901 | 0.97932 | 0.99504 |
| mosaicity | 0.86 | 0.83 | 0.86 | 0.43 | 0.42 | 0.41 |
| Total measurements | 181424 | 181118 | 182378 | 470532 | 471606 | 547619 |
| Unique measurements | 46783 | 46736 | 46783 | 66240 | 66415 | 66456 |
| Redundancy | 3.88 (3.83) | 3.88 (3.84) | 3.88 (3.83) | 7.1 (7.05) | 7.1 (7.07) | 8.24 (8.15) |
| Completeness (%) | 100 (100) | 100 (100) | 100 (100) | 100 (100) | 100 (100) | 100 (100) |
| <I/σI> | 9.2 (2.6) | 7.2 (2.2) | 10.4 (3.4) | 12.6 (3.3) | 12.8 (3.0) | 14.3 (4.3) |
| Rsym | 0.079 (0.328) | 0.091 (0.391) | 0.069 (0.265) | 0.077 (0.427) | 0.077 (0.457) | 0.069 (0.363) |
| MAD phasing | ||||||
| Resolution (Å) | 41.7–2.8 | 41.7–2.8 | 46.8–2.5 | 46.8–2.5 | ||
| Number of sites | 26 | 26 | 26 | 26 | ||
| Phasing power (anom) | 1.05 (1.02) | 0.92 (0.64) | 1.25 (1.24) | 2.07 (1.22) | ||
| Rcullis (anom) | 0.70 (0.83) | 0.73 (0.91) | 0.56 (0.71) | 0.51 (0.72) | ||
| Overall FOM | 0.286 | 0.301 | ||||
| Refinement statistics | ||||||
| # of reflections | ||||||
| working set | 23069 | 32775 | ||||
| test set | 1240 | 1739 | ||||
| Rwork | 0.212 | 0.259 | ||||
| Rfree | 0.287 | 0.289 | ||||
| rmsd bond length | 0.010 | 0.0071 | ||||
| rmsd bond angles | 1.193 | 1.109 | ||||
a
Values in parenthesis are for the highest resolution shell