Table 1.
Data collection and refinement statistics for Fab/WTA complexes.
| |
6078/5P-βWTA |
4462/5P-βWTA |
4497/5P-βWTA |
4497 apo |
|---|---|---|---|---|
| PDB ID | ||||
| Data collection | ALS 5.0.2 | ALS 5.0.2 | APS LS-CAT 21-ID-F | SSRL 11–1 |
| Space group | P212121 | P21 | P212121 | P212121 |
| Cell dimensions | ||||
| a, b, c (Å) | 60.29, 90.25, 105.53 | 122.57, 114.10, 128.30 | 63.68, 114.44, 156.36 | 64.36, 109.67, 156.75 |
| α, β, γ (°) | 90, 90, 90 | 90, 90.46, 90 | 90, 90, 90 | 90, 90, 90 |
| Resolution (Å) | 50–1.70 (1.76–1.70) | 30–2.39 (2.49–2.39) | 50–1.92 (1.99–1.92) | 156.8–2.27 (2.39–2.27) |
| Rsym or Rmerge | 0.054 (0.78) | 0.093 (0.481) | 0.082 (0.757) | 0.038 (0.334) |
| I/σI | 30.4 (2.8) | 13.3 (2.3) | 20.2 (2.2) | 30.6 (4.9) |
| Completeness (%) | 100 (100) | 99.5 (98.7) | 99.5 (98.0) | 99.8 (99.9) |
| Redundancy | 7.2 (7.3) | 3.7 (3.7) | 5.7 (5.4) | 6.5 (6.7) |
| Wilson B-factor | 23.3 | 49.7 | 28.9 | 46.9 |
| Refinement | ||||
| Resolution (Å) | 45.5–1.70 | 29.9–2.39 | 42.6–1.92 | 89.9–2.27 |
| No. reflections (total/test) | 63973/3239 | 138363/6979 | 84098/4243 | 51637/2645 |
| Rwork/Rfree | 18.9/20.8% | 20.3/24.9% | 20.8/23.5% | 18.6/21.7% |
| No. atoms | ||||
| Protein | 3370 | 25321 | 6619 | 6662 |
| WTA | 28 | 112 | 56 | - |
| Malonate | 7 | - | - | - |
| Glycerol | - | 12 | - | 6 |
| Citrate | - | 13 | - | - |
| Acetate | - | - | - | 8 |
| Sodium | 2 | - | - | - |
| Chloride | 6 | - | - | |
| Water | 406 | 738 | 427 | 623 |
| B-factors | ||||
| Protein | 30.3 | 45.4 | 35.8 | 42.3 |
| WTA | 31.7 | 54.3 | 51.0 | - |
| Malonate | 50.0 | - | - | - |
| Glycerol | - | 57.2 | - | 51.9 |
| Citrate | - | 69.0 | - | - |
| Acetate | - | - | - | 56.5 |
| Sodium | 36.1 | - | - | - |
| Chloride | - | 41.8 | - | - |
| Water | 39.9 | 37.2 | 38.4 | 46.6 |
| R.m.s. deviations | ||||
| Bond lengths (Å) | 0.010 | 0.010 | 0.007 | 0.010 |
| Bond angles (°) | 1.17 | 1.23 | 1.10 | 1.17 |
| Ramachandran | ||||
| Most favored | 97.2 | 96.0 | 96.7 | 97.1 |
| Outliers | 0.5 | 0.6 | 0.2 | 0.2 |
*Values in parentheses are for highest-resolution shell.