Table 1.
BoGH13ASus crystallographic data and refinement statistics
| WT—native | E523Q—maltoheptaose | WT—acarbose | |
|---|---|---|---|
| PDB code | 8DGE | 8DL1 | 8DL2 |
| Resolution range (Å) | 62.0–1.89 (1.96–1.89) | 34.54–2.09 (2.17–2.09) | 38.6–1.99 (2.06–1.99) |
| Space group | P21 | P21 | P21 |
| Unit cell |
a = 100.39 Å b = 148.44 Å c = 112.77 Å β = 91.0o |
a = 99.68 Å b = 128.64 Å c = 149.76 Å β = 105.37o |
a = 100.08 Å b = 125.31 Å c = 150.78 Å β = 102.1o |
| Total reflections | 1,323,840 (120,261) | 838,527 (63,708) | 1,145,170 (115,127) |
| Unique reflections | 262,849 (25,868) | 212,239 (21,205) | 244,819 (23,974) |
| Multiplicity | 5.0 (4.6) | 3.9 (4.1) | 4.7 (4.8) |
| Completeness (%) | 99.7 (98.5) | 98.7(99.2) | 98.5 (96.9) |
| Mean I/σ (I) | 8.8 (1.5) | 10 (1.2) | 9.6 (1.3) |
| Wilson B-factor (Å2) | 27.02 | 20.84 | 19.83 |
| R-merge (%) | 9.5 (95.4) | 7.4 (112.3) | 8.6 (104.8) |
| CC1/2 | 0.997 (0.688) | 0.998 (0.467) | 0.997 (0.587) |
| CC* | 0.999 (0.903) | 0.999 (0.780) | 0.999 (0.86) |
| Reflections used in refinement | 262,422 (17,911) | 212,221 (21,206) | 244,780 (23,973) |
| Reflections used for R-free | 13,119 (942) | 10,581 (989) | 12,244 (1265) |
| R-work % | 20.9 (26.1) | 17.7 (30.1) | 17.5 (30.8) |
| R-free % | 27.1 (35.7) | 22.3 (33.1) | 21.9 (31.6) |
| TLS Groups | 4 | / | / |
| Number of non-hydrogen atoms | 24,832 | 25,543 | 25,774 |
| Macromolecules | 22,790 | 22,701 | 22,792 |
| Ions | 8 | 10 | 9 |
| Ligands | 470 | 945 | 697 |
| Water | 1,564 | 1,887 | 2,276 |
| Protein residues | 2,842 | 2,839 | 2,845 |
| RMS (bonds, Å) | 0.013 | 0.017 | 0.014 |
| RMS (angles, o) | 1.71 | 1.93 | 1.87 |
| Ramachandran favored (%) | 96.05 | 95.13 | 95.51 |
| Ramachandran allowed (%) | 3.7 | 4.65 | 4.28 |
| Ramachandran outliers (%) | 0.25 | 0.21 | 0.21 |
| Clashscore | 2.5 | 3.8 | 2.38 |
| Avg. B factor (Å2) | 31.5 | 28.4 | 26.4 |
| Macromolecules (Å2) | 31.0 | 27.7 | 25.7 |
| Ions (Å2) | 30.1 | 34.3 | 25.4 |
| Ligands (Å2) | 40.5 | 39.3 | 32.4 |
| Solvent (Å2) | 35.2 | 32.6 | 31.7 |
Highest resolution shell shown in parentheses