Table 1.
Crystallographic data collection and refinement statistics for wtMATα2 and its mutants
| Data collection | Q113A | P115A | wtMATα2 (Apo) | wtMATα2 (Holo) |
|---|---|---|---|---|
| Space group | P22121 | I222 | P22121 | I222 |
| Cell dimensions | ||||
| a, b, c (Å) | 63.63, 103.93, 109.79 | 66.33, 94.87, 117.37 | 62.18, 103.23, 108.36 | 67.63, 94.00, 116.69 |
| α, β, ϒ (Å) | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 |
| Resolution (Å) | 103.93–2.70 | 54.36–2.70 | 74.74–1.95 | 73.20–1.35 |
| (last shell) (Å) | (2.83–2.70) | (2.83–2.70) | (2.00–1.95) | 1.37–1.35 |
| No. of reflections | 20 580 | 8945 | 51 446 | 80 461 |
| R merge (%) | 14.3 (77.6) | 16.2 (56.4) | 18.1 (38.7) | 8.6 (57.5) |
| I/Ϭ I | 10.6 (2.1) | 5.2 (2.0) | 4.7 (2.1) | 8.5 (2.1) |
| Completeness (%) | 99.5 (100) | 85.0 (89.6) | 99.6 (99.8) | 98.7 (97.1) |
| Redundancy | 5.6 (5.9) | 4.4 (4.3) | 3.5 (3.6) | 5.0 (4.2) |
| Wilson B factor (Å2) | 44.90 | 51.10 | 9.94 | 11.10 |
| Refinement | ||||
| R work/R free** | 17.89/19.02 | 19.19/23.41 | 18.96/22.39 | 13.73/16.19 |
| No. of atoms | ||||
| Protein | 5711 | 2977 | 5711 | 3089 |
| Ligand | 77 | 50 | 31 | 74 |
| Waters | 87 | 3 | 302 | 430 |
| Average B‐factors (Å2) | ||||
| Protein | 47.05 | 49.89 | 14.66 | 12.93 |
| Ligand | 54.28 | 54.83 | 31.43 | 24.14 |
| Water | 33.85 | 41.8 | 20.66 | 28.16 |
| R.m.s. deviations | ||||
| Bond lengths (Å) | 0.012 | 0.012 | 0.013 | 0.012 |
| Bond angles (°) | 1.552 | 1.587 | 1.666 | 1.690 |
| PDB Code | http://www.rcsb.org/pdb/search/structidSearch.do?structureId=6FBN | http://www.rcsb.org/pdb/search/structidSearch.do?structureId=6FCB | http://www.rcsb.org/pdb/search/structidSearch.do?structureId=6FAJ | http://www.rcsb.org/pdb/search/structidSearch.do?structureId=6G6R |