Table 1. Data collection and refinement statistics.
| Native T2R-TTL-AlF3
(PDB 6s9e) |
Native T2R-TTL-BeF3-
(PDB 6gze) |
||
|---|---|---|---|
| Data collection | |||
| Space group | P212121 | P212121 | |
| Cell dimensions | |||
| a, b, c (Å) | 104.999, 157.357, 180.261 | 104.176, 156.744, 180.587 | |
| α, β, γ (°) | 90.00, 90.00, 90.00 | 90.00, 90.00, 90.00 | |
| Resolution (Å) | 48.003–2.25 | 49.458–2.49 | |
| Rmerge | 0.075 (1.222) | 0.071 (1.159) | |
| Rpim | 0.025 (0.417) | 0.028 (0.473) | |
| I/σI | 16.5 (1.8) | 7.1 (0.6) | |
| Completeness (%) | 99.0 (99.0) | 100 (100) | |
| Redundancy | 9.6 (9.2) | 7.1 (7.0) | |
| CChalf | 0.979 (0.635) | 0.999 (0.993) | |
| Refinement | |||
| Resolution (Å) | 48.003–2.25 | 49.458–2.49 | |
| No. of reflections | 140102 | 103915 | |
| Rwork/Rfree | 0.2029/0.2278 | 0.2121/0.2565 | |
| No. of atoms | 17701 | 16799 | |
| Protein | 17279 | 16572 | |
| Ligand | 223 | 175 | |
| Water | 199 | 52 | |
| B-factors | |||
| Protein | 64.0 | 80.4 | |
| Ligand | 59.5 | 73.0 | |
| Water | 45.7 | 67.5 | |
| Wilson B | 48.90 | 64.70 | |
| r.m.s deviation | |||
| Bond lengths (Å) | 0.002 | 0.003 | |
| Bond angles (°) | 0.526 | 0.557 | |
| Ramachandran % | |||
| Favor/allow/out | 97.88/2.12/0.00 | 97.52/2.48/0.00 | |
*Data were collected from a single crystal.
**Values in parentheses are for the highest resolution shell.