Table 1. X-ray data collection and refinement statistics.
| T2R-TTL-BacIII | T2R-TTL-2a | T2R-TTL-2b | |
|---|---|---|---|
| Data collection | |||
| Space group | P212121 | P212121 | P212121 |
| Cell dimensions | |||
| a, b, c (Å) | 104.1, 157.2, 179.2 | 104.8, 157.9, 179.1 | 105.3, 158.6, 179.2 |
| Resolution (Å) | 49.2–1.9 (1.95–1.90) | 49.3–1.95 (2.00–1.95) | 49.4–2.35 (2.41–2.35) |
| Rmerge(%) | 10.7 (491.9) | 13.3 (516.6) | 17.4 (403.5) |
| Rmeas (%) | 11.1 (513.1) | 13.6 (526.1) | 17.7 (410.8) |
| Rpim (%) | 3.3 (147.5) | 2.9 (102.9) | 2.6 (57.7) |
| I/σI | 16.5 (0.5) | 20.1 (0.7) | 20.1 (0.9) |
| CC half | 100 (17.8) | 100 (31.4) | 99.9 (46.6) |
| Completeness (%) | 100 (99.8) | 100 (100) | 100 (100) |
| Redundancy | 13.5 (12.4) | 27.3 (27.8) | 28.5 (28.3) |
| Refinement | |||
| Resolution (Å) | 49.2–1.9 | 49.3–1.95 | 49.4–2.35 |
| No. unique reflections | 229654 | 215774 | 125168 |
| Rwork/Rfree | 19.2/21.8 | 18.9/21.6 | 18.3/21.4 |
| No. atoms | |||
| Protein | 17555 | 17389 | 17227 |
| Ligand | 42 | 120 | |
| Water | 861 | 883 | 166 |
| Average B-factors (Å2) | |||
| Protein | 59.0 | 62.9 | 76.1 |
| Ligand (chain B/D) | n.a. / 109.2 | 111.4/102.8 | 146.6/144.9 |
| Water | 56.2 | 60.3 | 59.4 |
| Wilson B-factor | 41.7 | 43.1 | 56.9 |
| R.m.s. deviations | |||
| Bond lengths (Å) | 0.003 | 0.003 | 0.002 |
| Bond angles (°) | 0.642 | 0.655 | 0.550 |
| Ramachandran statistics | |||
| Favored regions (%) | 98.1 | 98.1 | 98.0 |
| Allowed regions (%) | 1.8 | 1.8 | 2.0 |
| Outliers (%) | 0.1 | 0.1 | 0 |
For each structure, data were collected from a single crystal. Values in parentheses are for highest-resolution shell.