Table 2. Data processing and refinement statistics.
| PDB code | apo-TbMDO crystal form 1 | apo-TbMDO crystal form 2 | TbMDO-ADP-ribose | TbMDO-ADP | TcMDO |
|---|---|---|---|---|---|
| 5FSU | 5FSV | 5FSY | 5FSX | 5FSZ | |
| Data | |||||
| Beam line | Diamond I03 | Diamond I03 | Diamond I03 | Diamond I03 | Diamond I04 |
| Wavelength (Å) | 0.97625 | 0.97625 | 0.97625 | 0.97625 | 0.97949 |
| Space group | P6122 | C2 | C2 | I2 | P42212 |
| Cell dimensions | |||||
| a, b, c (Å) | 77.14, 77.14, 427.45 | 78.39, 54.54, 58.82 | 78.05, 54.62, 58.76 | 65.96, 115.59, 70.44 | 74.82, 74.82, 75.44 |
| Resolution (Å) | 30–1.95 (2.00–1.95) | 30–1.2 (1.23–1.20) | 30–1.7 (1.74–1.70) | 30–2.0 (2.05–2.00) | 30–2.0 (2.05–2.00) |
| Rmerge | 0.093 (3.161) | 0.045 (0.853) | 0.062 (1.342) | 0.065 (1.135) | 0.128 (1.681) |
| I/σI | 16.9 (1.8) | 11.9 (1.5) | 10.8 (1.1) | 11.5 (1.6) | 10.7 (1.5) |
| Completeness (%) | 99.7 (99.7) | 99.5 (99.7) | 96.3 (98.9) | 96.9 (96.6) | 99.8 (100) |
| Redundancy | 15.1 (15.1) | 3.2 (3.0) | 3.1 (3.1) | 3.4 (3.6) | 10.4 (11.1) |
| Refinement | |||||
| Reflections | 53658 | 72804 | 24644 | 34678 | 14251 |
| Rwork/Rfree | 0.189/0.219 | 0.144/0.160 | 0.201/0.244 | 0.214/0.253 | 0.188/0.258 |
| B-factors | |||||
| Protein | 54.0 | 18.6 | 30.9 | 61.5 | 43.3 |
| Ligand | – | – | 27.8 | 53.1 | – |
| R.m.s.d. | |||||
| Bond lengths (Å) | 0.011 | 0.010 | 0.013 | 0.008 | 0.010 |
| Bond angles (°) | 1.4 | 1.5 | 1.7 | 1.2 | 1.4 |
Values for the highest resolution shell are shown in parentheses.