TABLE 1.
Data collection and refinement statics
| WT-248 | WT-236 | G365A-248 | |
|---|---|---|---|
| Data collection | |||
| Space group | P21212 | P21212 | P21212 |
| Cell dimensions a, b, c (Å) | 130.9, 176.5, 50.8 | 131.1, 176.5, 51.0 | 131.2, 176.5, 50.9 |
| Resolution (Å) | 50.0-2.80 (2.90-2.80)a | 50.0-2.00 (2.07-2.00) | 50.0-2.40 (2.49-2.40) |
| Rmerge | 0.118 (0.439) | 0.086 (0.494) | 0.113 (0.490) |
| 〈I〉/〈σ(I)〉 | 13.4 (3.8) | 19.6 (2.9) | 18.5 (3.6) |
| Completeness (%) | 98.5 (98.2) | 99.6 (99.6) | 100.0 (99.8) |
| Redundancy | 4.5 (4.5) | 4.8 (4.6) | 6.2 (5.7) |
| Refinement | |||
| Resolution (Å) | 44.13-2.80 | 45.88-2.00 | 48.91-2.40 |
| No. reflections | 30,315 | 81,627 | 47,850 |
| Rwork/Rfree | 0.208/0.253 | 0.179/0.223 | 0.194/0.255 |
| No. atoms | |||
| Protein | 7,397 | 7,490 | 7,407 |
| Ligand/ion | 39/1 | 56/- | 50/- |
| Water | 150 | 535 | 250 |
| B-factors (Å2) | |||
| Protein | 26.75 | 27.44 | 31.70 |
| Ligand/ion | 52.17/11.78 | 48.26/- | 51.83/- |
| Water | 19.1 | 37.08 | 30.83 |
| r.m.s. deviations | |||
| Bond lengths (Å) | 0.019 | 0.025 | 0.022 |
| Bond angles (°) | 1.644 | 1.935 | 1.848 |
| Ramachandran plot | |||
| Favored/allowed/outlier (%) | 94.8/4.9/0.3 | 97.1/2.4/0.5 | 96.6/3.1/0.3 |
a Values in parentheses are for the highest-resolution shell.